2-(3-fluorophenyl)-3-oxohexanenitrile

C12H12FNO — CID 43157077

IUPAC2-(3-fluorophenyl)-3-oxohexanenitrile
SMILESCCCC(=O)C(C#N)c1cccc(F)c1
InChIInChI=1S/C12H12FNO/c1-2-4-12(15)11(8-14)9-5-3-6-10(13)7-9/h3,5-7,11H,2,4H2,1H3
InChIKeyLRRCJIIYKJUJPE-UHFFFAOYSA-N
MW205.23 g/mol
LogP2.80
Rot. Bonds4

About 2-(3-fluorophenyl)-3-oxohexanenitrile

2-(3-fluorophenyl)-3-oxohexanenitrile (PubChem CID 43157077) has the molecular formula C12H12FNO and a molecular weight of 205.23 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-3-oxohexanenitrile.

Molecular Properties

Compound Name2-(3-fluorophenyl)-3-oxohexanenitrile
PubChem CID43157077
Molecular FormulaC12H12FNO
Molecular Weight205.23 g/mol
Exact Mass205.09
IUPAC Name2-(3-fluorophenyl)-3-oxohexanenitrile
SMILESCCCC(=O)C(C#N)c1cccc(F)c1
InChIInChI=1S/C12H12FNO/c1-2-4-12(15)11(8-14)9-5-3-6-10(13)7-9/h3,5-7,11H,2,4H2,1H3
InChIKeyLRRCJIIYKJUJPE-UHFFFAOYSA-N
XLogP2.80
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-fluorophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile
CID 62503283
2-(3-fluorophenyl)-3-oxo-6-phenylhexanenitrile
CID 43334507
2-(3-fluorophenyl)-5-(furan-2-yl)-3-oxopentanenitrile
CID 43334509
2-(2-chloro-4-fluorophenyl)-3-oxohexanenitrile
CID 63038645
3-(2,3-dimethylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 43334555
2-(3-fluorophenyl)-3-(4-methylthiophen-3-yl)-3-oxopropanenitrile
CID 79802733
N-[(1S)-1-(3-fluorophenyl)ethyl]butanamide
CID 81366054
3-cyano-N,N-diethyl-3-(3-fluorophenyl)propanamide
CID 82139134
3-(3-bromo-5-chlorophenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 107954485
3-(5-bromo-2-methylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 65308161
5-ethoxy-2-(4-fluorophenyl)-3-oxopentanenitrile
CID 43156916
3-(2-chloro-3-fluorophenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 81453719

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-3-oxohexanenitrile?
The IUPAC name of 2-(3-fluorophenyl)-3-oxohexanenitrile (CID 43157077) is 2-(3-fluorophenyl)-3-oxohexanenitrile.
What is the SMILES notation for 2-(3-fluorophenyl)-3-oxohexanenitrile?
The canonical SMILES for 2-(3-fluorophenyl)-3-oxohexanenitrile is CCCC(=O)C(C#N)c1cccc(F)c1.
What is the InChIKey of 2-(3-fluorophenyl)-3-oxohexanenitrile?
The InChIKey is LRRCJIIYKJUJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO/c1-2-4-12(15)11(8-14)9-5-3-6-10(13)7-9/h3,5-7,11H,2,4H2,1H3.
What are the key properties of 2-(3-fluorophenyl)-3-oxohexanenitrile?
2-(3-fluorophenyl)-3-oxohexanenitrile has a molecular weight of 205.23 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-3-oxohexanenitrile is sourced from PubChem (CID 43157077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).