5-(3-cyanobutanoyl)-2-fluorobenzonitrile

C12H9FN2O — CID 107936487

IUPAC5-(3-cyanobutanoyl)-2-fluorobenzonitrile
SMILESCC(C#N)CC(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C12H9FN2O/c1-8(6-14)4-12(16)9-2-3-11(13)10(5-9)7-15/h2-3,5,8H,4H2,1H3
InChIKeyBNEWIXCPADCYFR-UHFFFAOYSA-N
MW216.21 g/mol
LogP2.43
Rot. Bonds3

About 5-(3-cyanobutanoyl)-2-fluorobenzonitrile

5-(3-cyanobutanoyl)-2-fluorobenzonitrile (PubChem CID 107936487) has the molecular formula C12H9FN2O and a molecular weight of 216.21 g/mol. Its IUPAC name is 5-(3-cyanobutanoyl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-(3-cyanobutanoyl)-2-fluorobenzonitrile
PubChem CID107936487
Molecular FormulaC12H9FN2O
Molecular Weight216.21 g/mol
Exact Mass216.07
IUPAC Name5-(3-cyanobutanoyl)-2-fluorobenzonitrile
SMILESCC(C#N)CC(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C12H9FN2O/c1-8(6-14)4-12(16)9-2-3-11(13)10(5-9)7-15/h2-3,5,8H,4H2,1H3
InChIKeyBNEWIXCPADCYFR-UHFFFAOYSA-N
XLogP2.43
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.21
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-cyano-4-fluorophenyl)-3-methyl-4-oxobutanoic acid
CID 107936552
2-methyl-4-naphthalen-2-yl-4-oxobutanenitrile
CID 53372806
(2S)-2-methyl-4-oxo-4-phenylbutanenitrile
CID 92981541
3-cyano-4-fluorobenzamide
CID 68505906
3-cyano-4-fluorobenzohydrazide
CID 59234832
3-cyano-N-(2-cyanopropyl)-4-fluorobenzenesulfonamide
CID 63287874
bis(chromium(3+));bis(3-cyano-4-fluorobenzoic acid);tris(oxygen(2-))
CID 173117282
propyl 4-(3-cyano-4-fluorophenyl)-4-oxobutanoate
CID 107936549
5-(3-chloro-2,2-dimethylpropanoyl)-2-fluorobenzonitrile
CID 130136908
3-(3-cyano-4-fluorophenyl)-3-(propan-2-ylamino)propanoic acid
CID 118047075
3-[(3-cyano-4-fluorophenyl)methylsulfonyl]butanoic acid
CID 107881372
5-[(2S)-2-amino-4-methylsulfanylbutanoyl]-2-fluorobenzonitrile
CID 150778836

Frequently Asked Questions

What is the IUPAC name of 5-(3-cyanobutanoyl)-2-fluorobenzonitrile?
The IUPAC name of 5-(3-cyanobutanoyl)-2-fluorobenzonitrile (CID 107936487) is 5-(3-cyanobutanoyl)-2-fluorobenzonitrile.
What is the SMILES notation for 5-(3-cyanobutanoyl)-2-fluorobenzonitrile?
The canonical SMILES for 5-(3-cyanobutanoyl)-2-fluorobenzonitrile is CC(C#N)CC(=O)c1ccc(F)c(C#N)c1.
What is the InChIKey of 5-(3-cyanobutanoyl)-2-fluorobenzonitrile?
The InChIKey is BNEWIXCPADCYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O/c1-8(6-14)4-12(16)9-2-3-11(13)10(5-9)7-15/h2-3,5,8H,4H2,1H3.
What are the key properties of 5-(3-cyanobutanoyl)-2-fluorobenzonitrile?
5-(3-cyanobutanoyl)-2-fluorobenzonitrile has a molecular weight of 216.21 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyanobutanoyl)-2-fluorobenzonitrile is sourced from PubChem (CID 107936487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).