2-[(5-chloro-2-fluorophenyl)methyl]-2-methyl-3-oxobutanenitrile

C12H11ClFNO — CID 103051012

IUPAC2-[(5-chloro-2-fluorophenyl)methyl]-2-methyl-3-oxobutanenitrile
SMILESCC(=O)C(C)(C#N)Cc1cc(Cl)ccc1F
InChIInChI=1S/C12H11ClFNO/c1-8(16)12(2,7-15)6-9-5-10(13)3-4-11(9)14/h3-5H,6H2,1-2H3
InChIKeyRLWOPFZTVVDUFV-UHFFFAOYSA-N
MW239.68 g/mol
LogP3.14
Rot. Bonds3

About 2-[(5-chloro-2-fluorophenyl)methyl]-2-methyl-3-oxobutanenitrile

2-[(5-chloro-2-fluorophenyl)methyl]-2-methyl-3-oxobutanenitrile (PubChem CID 103051012) has the molecular formula C12H11ClFNO and a molecular weight of 239.68 g/mol. Its IUPAC name is 2-[(5-chloro-2-fluorophenyl)methyl]-2-methyl-3-oxobutanenitrile.

Molecular Properties

Compound Name2-[(5-chloro-2-fluorophenyl)methyl]-2-methyl-3-oxobutanenitrile
PubChem CID103051012
Molecular FormulaC12H11ClFNO
Molecular Weight239.68 g/mol
Exact Mass239.05
IUPAC Name2-[(5-chloro-2-fluorophenyl)methyl]-2-methyl-3-oxobutanenitrile
SMILESCC(=O)C(C)(C#N)Cc1cc(Cl)ccc1F
InChIInChI=1S/C12H11ClFNO/c1-8(16)12(2,7-15)6-9-5-10(13)3-4-11(9)14/h3-5H,6H2,1-2H3
InChIKeyRLWOPFZTVVDUFV-UHFFFAOYSA-N
XLogP3.14
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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

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Related Compounds

2-cyano-3-(2-fluorophenyl)-2-methylpropanoic acid
CID 75532046
4-[1-(5-chloro-2-fluorophenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 103047735
3-(5-chloro-2-fluorophenyl)-2-hydroxy-2-methylpropanal
CID 103047679
2-[(5-chloro-2-fluorophenyl)methyl]-2-methylpentanoic acid
CID 103047305
4-chloro-2-[3-chloro-2-(chloromethyl)-2-methylpropyl]-1-fluorobenzene
CID 103051481
2-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-oxobutanenitrile
CID 65393806
N-[(5-chloro-2-fluorophenyl)methyl]-1-cyano-N-methylformamide
CID 115172372
2-[(4-chloro-2-fluorophenyl)methyl]-2-methylbutanenitrile
CID 114861473
methyl 2-cyano-3-(2-fluorophenyl)-2-methylpropanoate
CID 75366565
1-(5-chloro-2-fluorophenyl)-2-(4-fluorophenyl)propan-2-ol
CID 103047472
3-(5-chloro-2-fluorophenyl)-2,2-dimethyl-3-oxopropanenitrile
CID 116919377
2-[4-[(5-chloro-2-fluorophenyl)methylamino]phenyl]-2-methylpropanenitrile
CID 114841599

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-fluorophenyl)methyl]-2-methyl-3-oxobutanenitrile?
The IUPAC name of 2-[(5-chloro-2-fluorophenyl)methyl]-2-methyl-3-oxobutanenitrile (CID 103051012) is 2-[(5-chloro-2-fluorophenyl)methyl]-2-methyl-3-oxobutanenitrile.
What is the SMILES notation for 2-[(5-chloro-2-fluorophenyl)methyl]-2-methyl-3-oxobutanenitrile?
The canonical SMILES for 2-[(5-chloro-2-fluorophenyl)methyl]-2-methyl-3-oxobutanenitrile is CC(=O)C(C)(C#N)Cc1cc(Cl)ccc1F.
What is the InChIKey of 2-[(5-chloro-2-fluorophenyl)methyl]-2-methyl-3-oxobutanenitrile?
The InChIKey is RLWOPFZTVVDUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNO/c1-8(16)12(2,7-15)6-9-5-10(13)3-4-11(9)14/h3-5H,6H2,1-2H3.
What are the key properties of 2-[(5-chloro-2-fluorophenyl)methyl]-2-methyl-3-oxobutanenitrile?
2-[(5-chloro-2-fluorophenyl)methyl]-2-methyl-3-oxobutanenitrile has a molecular weight of 239.68 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-fluorophenyl)methyl]-2-methyl-3-oxobutanenitrile is sourced from PubChem (CID 103051012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).