2-(5-chloro-2-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]propanenitrile

C16H10ClF3N2O2 — CID 18476332

IUPAC2-(5-chloro-2-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]propanenitrile
SMILESN#CC(Cc1cccc(C(F)(F)F)c1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H10ClF3N2O2/c17-13-4-5-15(22(23)24)14(8-13)11(9-21)6-10-2-1-3-12(7-10)16(18,19)20/h1-5,7-8,11H,6H2
InChIKeyCQTQFRIGFNEYSR-UHFFFAOYSA-N
MW354.72 g/mol
LogP5.12
Rot. Bonds4

About 2-(5-chloro-2-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]propanenitrile

2-(5-chloro-2-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]propanenitrile (PubChem CID 18476332) has the molecular formula C16H10ClF3N2O2 and a molecular weight of 354.72 g/mol. Its IUPAC name is 2-(5-chloro-2-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]propanenitrile.

Molecular Properties

Compound Name2-(5-chloro-2-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]propanenitrile
PubChem CID18476332
Molecular FormulaC16H10ClF3N2O2
Molecular Weight354.72 g/mol
Exact Mass354.04
IUPAC Name2-(5-chloro-2-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]propanenitrile
SMILESN#CC(Cc1cccc(C(F)(F)F)c1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H10ClF3N2O2/c17-13-4-5-15(22(23)24)14(8-13)11(9-21)6-10-2-1-3-12(7-10)16(18,19)20/h1-5,7-8,11H,6H2
InChIKeyCQTQFRIGFNEYSR-UHFFFAOYSA-N
XLogP5.12
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.72
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-[[3-(trifluoromethyl)phenyl]methyl]propanedinitrile
CID 56649771
1,3-dinitro-2-[[3-(trifluoromethyl)phenyl]methyl]benzene
CID 22950728
2-(5-chloro-2-nitrophenyl)-3-methylbutanenitrile
CID 13265163
3-(3-iodophenyl)-2-[3-(trifluoromethyl)phenyl]propanenitrile
CID 23316224
(1S,2R)-1-amino-1-(5-chloro-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171268568
(1S)-1-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenyl]ethanol
CID 121456490
3-nitro-4-[[3-(trifluoromethyl)phenyl]methylamino]benzonitrile
CID 43025683
2-(difluoromethyl)-1-nitro-4-(trifluoromethyl)benzene
CID 46311752
2-(5-chloro-2-nitrophenyl)propan-1-ol
CID 10059144
1-nitro-3-(trifluoromethyl)benzene;oxalonitrile
CID 159395487
5-chloro-N-(4-chlorophenyl)-4-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]thiophene-2-sulfonamide
CID 10097875
ethyl (3S)-3-amino-3-(5-chloro-2-nitrophenyl)-2,2-difluoropropanoate
CID 171248480

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]propanenitrile?
The IUPAC name of 2-(5-chloro-2-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]propanenitrile (CID 18476332) is 2-(5-chloro-2-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]propanenitrile.
What is the SMILES notation for 2-(5-chloro-2-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]propanenitrile?
The canonical SMILES for 2-(5-chloro-2-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]propanenitrile is N#CC(Cc1cccc(C(F)(F)F)c1)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(5-chloro-2-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]propanenitrile?
The InChIKey is CQTQFRIGFNEYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3N2O2/c17-13-4-5-15(22(23)24)14(8-13)11(9-21)6-10-2-1-3-12(7-10)16(18,19)20/h1-5,7-8,11H,6H2.
What are the key properties of 2-(5-chloro-2-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]propanenitrile?
2-(5-chloro-2-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]propanenitrile has a molecular weight of 354.72 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]propanenitrile is sourced from PubChem (CID 18476332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).