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62054-71-1 | 1-(4-(trifluoromethyl)-2-nitrophenyl)azepane
CAS No: 62054-71-1 Catalog No: AG01EWO5 MDL No:
Product Description
Catalog Number:
AG01EWO5
Chemical Name:
1-(4-(trifluoromethyl)-2-nitrophenyl)azepane
CAS Number:
62054-71-1
Molecular Formula:
C13H15F3N2O2
Molecular Weight:
288.2656
IUPAC Name:
1-[2-nitro-4-(trifluoromethyl)phenyl]azepane
InChI:
InChI=1S/C13H15F3N2O2/c14-13(15,16)10-5-6-11(12(9-10)18(19)20)17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8H2
InChI Key:
ZGCXQYOIHZRWAE-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc(ccc1N1CCCCCC1)C(F)(F)F
Properties
Complexity:
336
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
288.109g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
288.27g/mol
Monoisotopic Mass:
288.109g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
49.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
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