2-chloro-2-[(2-cyano-4-fluorophenyl)methyl]butanamide

C12H12ClFN2O — CID 173324167

IUPAC2-chloro-2-[(2-cyano-4-fluorophenyl)methyl]butanamide
SMILESCCC(Cl)(Cc1ccc(F)cc1C#N)C(N)=O
InChIInChI=1S/C12H12ClFN2O/c1-2-12(13,11(16)17)6-8-3-4-10(14)5-9(8)7-15/h3-5H,2,6H2,1H3,(H2,16,17)
InChIKeyXBENPQBTHKBNFQ-UHFFFAOYSA-N
MW254.69 g/mol
LogP2.11
Rot. Bonds4

About 2-chloro-2-[(2-cyano-4-fluorophenyl)methyl]butanamide

2-chloro-2-[(2-cyano-4-fluorophenyl)methyl]butanamide (PubChem CID 173324167) has the molecular formula C12H12ClFN2O and a molecular weight of 254.69 g/mol. Its IUPAC name is 2-chloro-2-[(2-cyano-4-fluorophenyl)methyl]butanamide.

Molecular Properties

Compound Name2-chloro-2-[(2-cyano-4-fluorophenyl)methyl]butanamide
PubChem CID173324167
Molecular FormulaC12H12ClFN2O
Molecular Weight254.69 g/mol
Exact Mass254.06
IUPAC Name2-chloro-2-[(2-cyano-4-fluorophenyl)methyl]butanamide
SMILESCCC(Cl)(Cc1ccc(F)cc1C#N)C(N)=O
InChIInChI=1S/C12H12ClFN2O/c1-2-12(13,11(16)17)6-8-3-4-10(14)5-9(8)7-15/h3-5H,2,6H2,1H3,(H2,16,17)
InChIKeyXBENPQBTHKBNFQ-UHFFFAOYSA-N
XLogP2.11
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.69
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-(2,2,2-trifluoroethyl)benzonitrile
CID 91883243
(2-cyano-4-fluorophenyl)methylcarbamic acid
CID 67439404
methyl (2S)-2-amino-3-(2-cyano-4-fluorophenyl)propanoate
CID 155190185
2-[(2-amino-2-oxoethyl)-[(2-cyano-4-fluorophenyl)methyl]amino]acetic acid
CID 107440261
2-(cyanomethyl)-5-fluorobenzonitrile
CID 45090709
6-[(2-cyano-4-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65287131
2-(2-chloroethyl)-5-fluorobenzonitrile;5-fluoro-2-(2-hydroxyethyl)benzonitrile
CID 160528574
3-[(2-cyano-4-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 55170970
N-(2-cyano-4-fluorophenyl)propanamide
CID 79952819
4-fluoro-2-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]benzonitrile
CID 103760926
2-(2-cyano-4-fluorophenyl)ethanesulfonamide;2-(2-cyano-4-fluorophenyl)ethanesulfonyl chloride
CID 157065230
5-fluoro-2-(3-hydroxypropylsulfanylmethyl)benzonitrile
CID 66128937

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-[(2-cyano-4-fluorophenyl)methyl]butanamide?
The IUPAC name of 2-chloro-2-[(2-cyano-4-fluorophenyl)methyl]butanamide (CID 173324167) is 2-chloro-2-[(2-cyano-4-fluorophenyl)methyl]butanamide.
What is the SMILES notation for 2-chloro-2-[(2-cyano-4-fluorophenyl)methyl]butanamide?
The canonical SMILES for 2-chloro-2-[(2-cyano-4-fluorophenyl)methyl]butanamide is CCC(Cl)(Cc1ccc(F)cc1C#N)C(N)=O.
What is the InChIKey of 2-chloro-2-[(2-cyano-4-fluorophenyl)methyl]butanamide?
The InChIKey is XBENPQBTHKBNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2O/c1-2-12(13,11(16)17)6-8-3-4-10(14)5-9(8)7-15/h3-5H,2,6H2,1H3,(H2,16,17).
What are the key properties of 2-chloro-2-[(2-cyano-4-fluorophenyl)methyl]butanamide?
2-chloro-2-[(2-cyano-4-fluorophenyl)methyl]butanamide has a molecular weight of 254.69 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-[(2-cyano-4-fluorophenyl)methyl]butanamide is sourced from PubChem (CID 173324167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).