4-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylbenzonitrile

C14H7F3N2O2S — CID 91878204

IUPAC4-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylbenzonitrile
SMILESN#Cc1ccc(Sc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1
InChIInChI=1S/C14H7F3N2O2S/c15-14(16,17)12-7-10(19(20)21)3-6-13(12)22-11-4-1-9(8-18)2-5-11/h1-7H
InChIKeyVAESYQSVNXZNQQ-UHFFFAOYSA-N
MW324.28 g/mol
LogP4.64
Rot. Bonds3

About 4-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylbenzonitrile

4-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylbenzonitrile (PubChem CID 91878204) has the molecular formula C14H7F3N2O2S and a molecular weight of 324.28 g/mol. Its IUPAC name is 4-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylbenzonitrile.

Molecular Properties

Compound Name4-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylbenzonitrile
PubChem CID91878204
Molecular FormulaC14H7F3N2O2S
Molecular Weight324.28 g/mol
Exact Mass324.02
IUPAC Name4-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylbenzonitrile
SMILESN#Cc1ccc(Sc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1
InChIInChI=1S/C14H7F3N2O2S/c15-14(16,17)12-7-10(19(20)21)3-6-13(12)22-11-4-1-9(8-18)2-5-11/h1-7H
InChIKeyVAESYQSVNXZNQQ-UHFFFAOYSA-N
XLogP4.64
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.28
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-nitrophenyl)sulfanyl-3-(trifluoromethyl)benzoic acid
CID 91878576
3-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile
CID 63088067
4-nitro-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyloxysulfanyl-2-(trifluoromethyl)benzene
CID 174686431
methyl 2-(4-cyanophenyl)sulfanyl-5-nitrobenzoate
CID 91878202
2-(4-chlorophenyl)sulfanyl-5-nitrobenzonitrile
CID 706763
1-iodo-4-(4-nitrophenyl)sulfanyl-2-(trifluoromethyl)benzene
CID 91877782
2-fluoro-1-(4-methylphenyl)sulfanyl-4-nitrobenzene
CID 132550029
4-nitro-2-phenylsulfanylbenzonitrile
CID 10332630
4-[N-methyl-2,4-dinitro-6-(trifluoromethyl)anilino]benzonitrile
CID 13218719
[(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-cyanobenzoate
CID 8018507
3-cyano-4-(4-cyanophenyl)sulfanylbenzoic acid
CID 91878249
3-nitro-4-pyridin-4-ylsulfanylbenzonitrile
CID 122134137

Frequently Asked Questions

What is the IUPAC name of 4-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylbenzonitrile?
The IUPAC name of 4-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylbenzonitrile (CID 91878204) is 4-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylbenzonitrile.
What is the SMILES notation for 4-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylbenzonitrile?
The canonical SMILES for 4-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylbenzonitrile is N#Cc1ccc(Sc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1.
What is the InChIKey of 4-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylbenzonitrile?
The InChIKey is VAESYQSVNXZNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F3N2O2S/c15-14(16,17)12-7-10(19(20)21)3-6-13(12)22-11-4-1-9(8-18)2-5-11/h1-7H.
What are the key properties of 4-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylbenzonitrile?
4-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylbenzonitrile has a molecular weight of 324.28 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylbenzonitrile is sourced from PubChem (CID 91878204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).