2-(3-fluoro-4-methoxybenzoyl)butanenitrile

C12H12FNO2 — CID 62919553

IUPAC2-(3-fluoro-4-methoxybenzoyl)butanenitrile
SMILESCCC(C#N)C(=O)c1ccc(OC)c(F)c1
InChIInChI=1S/C12H12FNO2/c1-3-8(7-14)12(15)9-4-5-11(16-2)10(13)6-9/h4-6,8H,3H2,1-2H3
InChIKeyLWSUYHFHSXHACZ-UHFFFAOYSA-N
MW221.23 g/mol
LogP2.57
Rot. Bonds4

About 2-(3-fluoro-4-methoxybenzoyl)butanenitrile

2-(3-fluoro-4-methoxybenzoyl)butanenitrile (PubChem CID 62919553) has the molecular formula C12H12FNO2 and a molecular weight of 221.23 g/mol. Its IUPAC name is 2-(3-fluoro-4-methoxybenzoyl)butanenitrile.

Molecular Properties

Compound Name2-(3-fluoro-4-methoxybenzoyl)butanenitrile
PubChem CID62919553
Molecular FormulaC12H12FNO2
Molecular Weight221.23 g/mol
Exact Mass221.09
IUPAC Name2-(3-fluoro-4-methoxybenzoyl)butanenitrile
SMILESCCC(C#N)C(=O)c1ccc(OC)c(F)c1
InChIInChI=1S/C12H12FNO2/c1-3-8(7-14)12(15)9-4-5-11(16-2)10(13)6-9/h4-6,8H,3H2,1-2H3
InChIKeyLWSUYHFHSXHACZ-UHFFFAOYSA-N
XLogP2.57
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethyl-4-methoxybenzoyl)butanenitrile
CID 116923692
2-(3-bromo-4-methoxybenzoyl)butanenitrile
CID 61034193
2-(4-methoxy-3-propan-2-ylbenzoyl)butanenitrile
CID 116923679
2-(2,5-difluoro-4-methoxybenzoyl)butanenitrile
CID 116923745
2-(3-methoxybenzoyl)butanenitrile
CID 15416394
2-(2-methoxy-5-methylbenzoyl)butanenitrile
CID 62503537
2-amino-1-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 82048621
3-amino-1-(3-fluoro-4-methoxyphenyl)-2-methylpropan-1-one
CID 116564462
2-(2,4,5-trimethoxybenzoyl)butanenitrile
CID 43670546
2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethoxy]benzonitrile
CID 60656990
2-amino-3-(3-fluoro-4-methoxyphenyl)-3-oxopropanoic acid
CID 116920466
3-amino-1-(3-fluoro-4-methoxyphenyl)pentan-1-one
CID 81463484

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methoxybenzoyl)butanenitrile?
The IUPAC name of 2-(3-fluoro-4-methoxybenzoyl)butanenitrile (CID 62919553) is 2-(3-fluoro-4-methoxybenzoyl)butanenitrile.
What is the SMILES notation for 2-(3-fluoro-4-methoxybenzoyl)butanenitrile?
The canonical SMILES for 2-(3-fluoro-4-methoxybenzoyl)butanenitrile is CCC(C#N)C(=O)c1ccc(OC)c(F)c1.
What is the InChIKey of 2-(3-fluoro-4-methoxybenzoyl)butanenitrile?
The InChIKey is LWSUYHFHSXHACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2/c1-3-8(7-14)12(15)9-4-5-11(16-2)10(13)6-9/h4-6,8H,3H2,1-2H3.
What are the key properties of 2-(3-fluoro-4-methoxybenzoyl)butanenitrile?
2-(3-fluoro-4-methoxybenzoyl)butanenitrile has a molecular weight of 221.23 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methoxybenzoyl)butanenitrile is sourced from PubChem (CID 62919553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).