3-(2-chloro-6-fluorophenyl)-2-(4-nitrophenyl)propanenitrile

C15H10ClFN2O2 — CID 82139808

IUPAC3-(2-chloro-6-fluorophenyl)-2-(4-nitrophenyl)propanenitrile
SMILESN#CC(Cc1c(F)cccc1Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H10ClFN2O2/c16-14-2-1-3-15(17)13(14)8-11(9-18)10-4-6-12(7-5-10)19(20)21/h1-7,11H,8H2
InChIKeyOVPVIJGKOLHJTQ-UHFFFAOYSA-N
MW304.71 g/mol
LogP4.24
Rot. Bonds4

About 3-(2-chloro-6-fluorophenyl)-2-(4-nitrophenyl)propanenitrile

3-(2-chloro-6-fluorophenyl)-2-(4-nitrophenyl)propanenitrile (PubChem CID 82139808) has the molecular formula C15H10ClFN2O2 and a molecular weight of 304.71 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-2-(4-nitrophenyl)propanenitrile.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-2-(4-nitrophenyl)propanenitrile
PubChem CID82139808
Molecular FormulaC15H10ClFN2O2
Molecular Weight304.71 g/mol
Exact Mass304.04
IUPAC Name3-(2-chloro-6-fluorophenyl)-2-(4-nitrophenyl)propanenitrile
SMILESN#CC(Cc1c(F)cccc1Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H10ClFN2O2/c16-14-2-1-3-15(17)13(14)8-11(9-18)10-4-6-12(7-5-10)19(20)21/h1-7,11H,8H2
InChIKeyOVPVIJGKOLHJTQ-UHFFFAOYSA-N
XLogP4.24
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.71
LogP ≤ 54.24
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

3-(2-chloro-6-fluorophenyl)-2-[4-(dimethylamino)phenyl]propanenitrile
CID 82139818
3-(2-chloro-6-fluorophenyl)-2-(3-fluorophenyl)propanenitrile
CID 82139812
1-chloro-3-fluoro-2-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 2826272
3-(4-chlorophenyl)-2-(4-nitrophenyl)propanenitrile
CID 71721506
2-(2-chloro-6-fluorophenyl)-3-(2,6-dichlorophenyl)propanenitrile
CID 82139456
2-(4-methylphenyl)-3-(4-nitrophenyl)propanenitrile
CID 82139969
1-chloro-2-[1-chloro-2-(4-nitrophenyl)ethyl]-3-fluorobenzene
CID 63518677
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-nitrobenzamide
CID 2177989
2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-4-nitroaniline
CID 43686219
1-chloro-2-(2-chloropropyl)-3-fluorobenzene
CID 63016068
4-[2-cyano-2-(4-nitrophenyl)ethyl]benzoic acid
CID 82139681
3-(4-methoxyphenyl)-2-(4-nitrophenyl)propanenitrile
CID 71721505

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-2-(4-nitrophenyl)propanenitrile?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-2-(4-nitrophenyl)propanenitrile (CID 82139808) is 3-(2-chloro-6-fluorophenyl)-2-(4-nitrophenyl)propanenitrile.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-2-(4-nitrophenyl)propanenitrile?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-2-(4-nitrophenyl)propanenitrile is N#CC(Cc1c(F)cccc1Cl)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-2-(4-nitrophenyl)propanenitrile?
The InChIKey is OVPVIJGKOLHJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClFN2O2/c16-14-2-1-3-15(17)13(14)8-11(9-18)10-4-6-12(7-5-10)19(20)21/h1-7,11H,8H2.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-2-(4-nitrophenyl)propanenitrile?
3-(2-chloro-6-fluorophenyl)-2-(4-nitrophenyl)propanenitrile has a molecular weight of 304.71 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-2-(4-nitrophenyl)propanenitrile is sourced from PubChem (CID 82139808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).