2-[(4-chloro-2-fluorophenyl)methyl]-3-oxopentanenitrile

C12H11ClFNO — CID 118295410

IUPAC2-[(4-chloro-2-fluorophenyl)methyl]-3-oxopentanenitrile
SMILESCCC(=O)C(C#N)Cc1ccc(Cl)cc1F
InChIInChI=1S/C12H11ClFNO/c1-2-12(16)9(7-15)5-8-3-4-10(13)6-11(8)14/h3-4,6,9H,2,5H2,1H3
InChIKeyFZPGNDLSRYPYAY-UHFFFAOYSA-N
MW239.68 g/mol
LogP3.14
Rot. Bonds4

About 2-[(4-chloro-2-fluorophenyl)methyl]-3-oxopentanenitrile

2-[(4-chloro-2-fluorophenyl)methyl]-3-oxopentanenitrile (PubChem CID 118295410) has the molecular formula C12H11ClFNO and a molecular weight of 239.68 g/mol. Its IUPAC name is 2-[(4-chloro-2-fluorophenyl)methyl]-3-oxopentanenitrile.

Molecular Properties

Compound Name2-[(4-chloro-2-fluorophenyl)methyl]-3-oxopentanenitrile
PubChem CID118295410
Molecular FormulaC12H11ClFNO
Molecular Weight239.68 g/mol
Exact Mass239.05
IUPAC Name2-[(4-chloro-2-fluorophenyl)methyl]-3-oxopentanenitrile
SMILESCCC(=O)C(C#N)Cc1ccc(Cl)cc1F
InChIInChI=1S/C12H11ClFNO/c1-2-12(16)9(7-15)5-8-3-4-10(13)6-11(8)14/h3-4,6,9H,2,5H2,1H3
InChIKeyFZPGNDLSRYPYAY-UHFFFAOYSA-N
XLogP3.14
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.68
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-cyano-3-(2,4-difluorophenyl)propanoic acid
CID 129353721
1-(4-chloro-2-fluorophenyl)butan-2-ol
CID 114852176
3-(4-chloro-2-fluorophenyl)-2-fluoropropanoic acid
CID 131151024
2-(4-chloro-2-fluorophenyl)acetic acid
CID 2757563
1-(4-chloro-2-fluorophenyl)-4-methoxybutan-2-one
CID 114853710
ethyl 3-(2-chloro-6-fluorophenyl)-2-cyanopropanoate
CID 80502520
(2R)-2-cyano-3-(2-fluorophenyl)propanoic acid
CID 27282051
4-amino-1-(4-chloro-2-fluorophenyl)hexan-2-one
CID 114863569
2-[4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]butanenitrile
CID 114849075
3-(2-chloro-6-fluorophenyl)-2-cyano-N,N-diethylpropanamide
CID 82139803
ethyl 3-(2-chloro-4-methylphenyl)-2-cyanopropanoate
CID 106865462
2-(3-chloro-4-fluorobenzoyl)pentanenitrile
CID 82875503

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-fluorophenyl)methyl]-3-oxopentanenitrile?
The IUPAC name of 2-[(4-chloro-2-fluorophenyl)methyl]-3-oxopentanenitrile (CID 118295410) is 2-[(4-chloro-2-fluorophenyl)methyl]-3-oxopentanenitrile.
What is the SMILES notation for 2-[(4-chloro-2-fluorophenyl)methyl]-3-oxopentanenitrile?
The canonical SMILES for 2-[(4-chloro-2-fluorophenyl)methyl]-3-oxopentanenitrile is CCC(=O)C(C#N)Cc1ccc(Cl)cc1F.
What is the InChIKey of 2-[(4-chloro-2-fluorophenyl)methyl]-3-oxopentanenitrile?
The InChIKey is FZPGNDLSRYPYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNO/c1-2-12(16)9(7-15)5-8-3-4-10(13)6-11(8)14/h3-4,6,9H,2,5H2,1H3.
What are the key properties of 2-[(4-chloro-2-fluorophenyl)methyl]-3-oxopentanenitrile?
2-[(4-chloro-2-fluorophenyl)methyl]-3-oxopentanenitrile has a molecular weight of 239.68 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-fluorophenyl)methyl]-3-oxopentanenitrile is sourced from PubChem (CID 118295410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).