2-(2-chlorophenyl)-3-oxo-3-(2,3,4-trifluorophenyl)propanenitrile

C15H7ClF3NO — CID 79754893

IUPAC2-(2-chlorophenyl)-3-oxo-3-(2,3,4-trifluorophenyl)propanenitrile
SMILESN#CC(C(=O)c1ccc(F)c(F)c1F)c1ccccc1Cl
InChIInChI=1S/C15H7ClF3NO/c16-11-4-2-1-3-8(11)10(7-20)15(21)9-5-6-12(17)14(19)13(9)18/h1-6,10H
InChIKeyTXPRKGDHTJWOTA-UHFFFAOYSA-N
MW309.67 g/mol
LogP4.25
Rot. Bonds3

About 2-(2-chlorophenyl)-3-oxo-3-(2,3,4-trifluorophenyl)propanenitrile

2-(2-chlorophenyl)-3-oxo-3-(2,3,4-trifluorophenyl)propanenitrile (PubChem CID 79754893) has the molecular formula C15H7ClF3NO and a molecular weight of 309.67 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-3-oxo-3-(2,3,4-trifluorophenyl)propanenitrile.

Molecular Properties

Compound Name2-(2-chlorophenyl)-3-oxo-3-(2,3,4-trifluorophenyl)propanenitrile
PubChem CID79754893
Molecular FormulaC15H7ClF3NO
Molecular Weight309.67 g/mol
Exact Mass309.02
IUPAC Name2-(2-chlorophenyl)-3-oxo-3-(2,3,4-trifluorophenyl)propanenitrile
SMILESN#CC(C(=O)c1ccc(F)c(F)c1F)c1ccccc1Cl
InChIInChI=1S/C15H7ClF3NO/c16-11-4-2-1-3-8(11)10(7-20)15(21)9-5-6-12(17)14(19)13(9)18/h1-6,10H
InChIKeyTXPRKGDHTJWOTA-UHFFFAOYSA-N
XLogP4.25
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.67
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-oxopropanenitrile
CID 82788937
2-(2,4-dichlorophenyl)-3-(2,3-difluorophenyl)-3-oxopropanenitrile
CID 62649588
3-(3-chloro-2-fluorophenyl)-2-(2-methoxyphenyl)-3-oxopropanenitrile
CID 81265843
3-oxo-2-thiophen-2-yl-3-(2,3,4-trifluorophenyl)propanenitrile
CID 79749228
2-(2-bromophenyl)-3-(4-chloro-2-fluorophenyl)-3-oxopropanenitrile
CID 62829637
3-(2-bromo-4-chlorophenyl)-2-(2-chloro-4-fluorophenyl)-3-oxopropanenitrile
CID 107988524
2-(4-chlorophenyl)-3-(2,3-difluorophenyl)-3-oxopropanenitrile
CID 62649429
3-(4-chloro-2-fluorophenyl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile
CID 43333874
2-(2-chloro-4-fluorophenyl)-3-(2-methylphenyl)-3-oxopropanenitrile
CID 63037247
3-(2,3-dichlorophenyl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile
CID 64560290
3-(2,5-dichlorophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 43333938
2-(3-chloro-2-fluorophenyl)-3-(2,5-dichlorothiophen-3-yl)-3-oxopropanenitrile
CID 107962551

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-3-oxo-3-(2,3,4-trifluorophenyl)propanenitrile?
The IUPAC name of 2-(2-chlorophenyl)-3-oxo-3-(2,3,4-trifluorophenyl)propanenitrile (CID 79754893) is 2-(2-chlorophenyl)-3-oxo-3-(2,3,4-trifluorophenyl)propanenitrile.
What is the SMILES notation for 2-(2-chlorophenyl)-3-oxo-3-(2,3,4-trifluorophenyl)propanenitrile?
The canonical SMILES for 2-(2-chlorophenyl)-3-oxo-3-(2,3,4-trifluorophenyl)propanenitrile is N#CC(C(=O)c1ccc(F)c(F)c1F)c1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenyl)-3-oxo-3-(2,3,4-trifluorophenyl)propanenitrile?
The InChIKey is TXPRKGDHTJWOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7ClF3NO/c16-11-4-2-1-3-8(11)10(7-20)15(21)9-5-6-12(17)14(19)13(9)18/h1-6,10H.
What are the key properties of 2-(2-chlorophenyl)-3-oxo-3-(2,3,4-trifluorophenyl)propanenitrile?
2-(2-chlorophenyl)-3-oxo-3-(2,3,4-trifluorophenyl)propanenitrile has a molecular weight of 309.67 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-3-oxo-3-(2,3,4-trifluorophenyl)propanenitrile is sourced from PubChem (CID 79754893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).