2-(2-fluoro-6-methoxybenzoyl)-3-methylbutanenitrile

C13H14FNO2 — CID 65434987

IUPAC2-(2-fluoro-6-methoxybenzoyl)-3-methylbutanenitrile
SMILESCOc1cccc(F)c1C(=O)C(C#N)C(C)C
InChIInChI=1S/C13H14FNO2/c1-8(2)9(7-15)13(16)12-10(14)5-4-6-11(12)17-3/h4-6,8-9H,1-3H3
InChIKeyBCAULVCGUCJGAY-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.81
Rot. Bonds4

About 2-(2-fluoro-6-methoxybenzoyl)-3-methylbutanenitrile

2-(2-fluoro-6-methoxybenzoyl)-3-methylbutanenitrile (PubChem CID 65434987) has the molecular formula C13H14FNO2 and a molecular weight of 235.26 g/mol. Its IUPAC name is 2-(2-fluoro-6-methoxybenzoyl)-3-methylbutanenitrile.

Molecular Properties

Compound Name2-(2-fluoro-6-methoxybenzoyl)-3-methylbutanenitrile
PubChem CID65434987
Molecular FormulaC13H14FNO2
Molecular Weight235.26 g/mol
Exact Mass235.10
IUPAC Name2-(2-fluoro-6-methoxybenzoyl)-3-methylbutanenitrile
SMILESCOc1cccc(F)c1C(=O)C(C#N)C(C)C
InChIInChI=1S/C13H14FNO2/c1-8(2)9(7-15)13(16)12-10(14)5-4-6-11(12)17-3/h4-6,8-9H,1-3H3
InChIKeyBCAULVCGUCJGAY-UHFFFAOYSA-N
XLogP2.81
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,6-difluorobenzoyl)-3-methylbutanenitrile
CID 61311256
2-amino-1-(2-fluoro-6-methoxyphenyl)propan-1-one
CID 83808441
2-(2,6-dichlorobenzoyl)-3-methylbutanenitrile
CID 61314177
N-[(R)-cyano-(2-methoxyphenyl)methyl]-2-fluoro-6-hydroxybenzamide
CID 100615787
(2R)-2-[(2-fluoro-6-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 79010897
N-but-3-yn-2-yl-2-fluoro-6-methoxybenzamide
CID 114389675
[(1S)-1-cyanoethyl] 2,6-dimethoxybenzoate
CID 2513611
N-[cyano(cyclohexyl)methyl]-2-fluoro-6-methoxybenzamide
CID 65434785
2-(2-methoxy-4-propan-2-ylbenzoyl)-3-methylbutanenitrile
CID 116923792
2-fluoro-6-methoxy-N-(3-methyl-2-oxobutyl)benzamide
CID 65434403
N-(1-aminopropan-2-yl)-2-fluoro-6-methoxybenzamide
CID 65434046
(2-fluoro-6-methoxyphenyl)-(2-hydroxy-6-methoxyphenyl)methanone
CID 14629523

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-6-methoxybenzoyl)-3-methylbutanenitrile?
The IUPAC name of 2-(2-fluoro-6-methoxybenzoyl)-3-methylbutanenitrile (CID 65434987) is 2-(2-fluoro-6-methoxybenzoyl)-3-methylbutanenitrile.
What is the SMILES notation for 2-(2-fluoro-6-methoxybenzoyl)-3-methylbutanenitrile?
The canonical SMILES for 2-(2-fluoro-6-methoxybenzoyl)-3-methylbutanenitrile is COc1cccc(F)c1C(=O)C(C#N)C(C)C.
What is the InChIKey of 2-(2-fluoro-6-methoxybenzoyl)-3-methylbutanenitrile?
The InChIKey is BCAULVCGUCJGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO2/c1-8(2)9(7-15)13(16)12-10(14)5-4-6-11(12)17-3/h4-6,8-9H,1-3H3.
What are the key properties of 2-(2-fluoro-6-methoxybenzoyl)-3-methylbutanenitrile?
2-(2-fluoro-6-methoxybenzoyl)-3-methylbutanenitrile has a molecular weight of 235.26 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-6-methoxybenzoyl)-3-methylbutanenitrile is sourced from PubChem (CID 65434987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).