4-(2,5-difluoro-4-methoxyphenyl)-4-oxobutanenitrile

C11H9F2NO2 — CID 116862131

IUPAC4-(2,5-difluoro-4-methoxyphenyl)-4-oxobutanenitrile
SMILESCOc1cc(F)c(C(=O)CCC#N)cc1F
InChIInChI=1S/C11H9F2NO2/c1-16-11-6-8(12)7(5-9(11)13)10(15)3-2-4-14/h5-6H,2-3H2,1H3
InChIKeyCIIZNXMWLAQNMT-UHFFFAOYSA-N
MW225.19 g/mol
LogP2.46
Rot. Bonds4

About 4-(2,5-difluoro-4-methoxyphenyl)-4-oxobutanenitrile

4-(2,5-difluoro-4-methoxyphenyl)-4-oxobutanenitrile (PubChem CID 116862131) has the molecular formula C11H9F2NO2 and a molecular weight of 225.19 g/mol. Its IUPAC name is 4-(2,5-difluoro-4-methoxyphenyl)-4-oxobutanenitrile.

Molecular Properties

Compound Name4-(2,5-difluoro-4-methoxyphenyl)-4-oxobutanenitrile
PubChem CID116862131
Molecular FormulaC11H9F2NO2
Molecular Weight225.19 g/mol
Exact Mass225.06
IUPAC Name4-(2,5-difluoro-4-methoxyphenyl)-4-oxobutanenitrile
SMILESCOc1cc(F)c(C(=O)CCC#N)cc1F
InChIInChI=1S/C11H9F2NO2/c1-16-11-6-8(12)7(5-9(11)13)10(15)3-2-4-14/h5-6H,2-3H2,1H3
InChIKeyCIIZNXMWLAQNMT-UHFFFAOYSA-N
XLogP2.46
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.19
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-difluoro-4-methoxyphenyl)-2-methoxyethanone
CID 146010216
3-amino-1-(5-fluoro-2,4-dimethoxyphenyl)propan-1-one
CID 117326578
3-chloro-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one
CID 104645825
2-(2,5-difluoro-4-methoxybenzoyl)butanenitrile
CID 116923745
3-amino-1-(4,5-difluoro-2-methoxyphenyl)propan-1-one
CID 84783750
4-(5-bromo-2-fluorophenyl)-4-oxobutanenitrile
CID 43608246
4-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxobutanenitrile
CID 94977910
4-(2-fluorophenyl)-4-oxobutanenitrile
CID 24723821
4-(2,4-dimethoxy-6-methylphenyl)-4-oxobutanenitrile
CID 116862133
1-(2-fluoro-4,5-dimethoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206671
3-(2,2-difluoroethoxy)-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one
CID 103206670
2,4-difluoro-5-methoxybenzoic acid
CID 117280967

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluoro-4-methoxyphenyl)-4-oxobutanenitrile?
The IUPAC name of 4-(2,5-difluoro-4-methoxyphenyl)-4-oxobutanenitrile (CID 116862131) is 4-(2,5-difluoro-4-methoxyphenyl)-4-oxobutanenitrile.
What is the SMILES notation for 4-(2,5-difluoro-4-methoxyphenyl)-4-oxobutanenitrile?
The canonical SMILES for 4-(2,5-difluoro-4-methoxyphenyl)-4-oxobutanenitrile is COc1cc(F)c(C(=O)CCC#N)cc1F.
What is the InChIKey of 4-(2,5-difluoro-4-methoxyphenyl)-4-oxobutanenitrile?
The InChIKey is CIIZNXMWLAQNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO2/c1-16-11-6-8(12)7(5-9(11)13)10(15)3-2-4-14/h5-6H,2-3H2,1H3.
What are the key properties of 4-(2,5-difluoro-4-methoxyphenyl)-4-oxobutanenitrile?
4-(2,5-difluoro-4-methoxyphenyl)-4-oxobutanenitrile has a molecular weight of 225.19 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-difluoro-4-methoxyphenyl)-4-oxobutanenitrile is sourced from PubChem (CID 116862131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).