3-(3-chloro-4-fluorophenyl)butanenitrile

C10H9ClFN — CID 83637580

IUPAC3-(3-chloro-4-fluorophenyl)butanenitrile
SMILESCC(CC#N)c1ccc(F)c(Cl)c1
InChIInChI=1S/C10H9ClFN/c1-7(4-5-13)8-2-3-10(12)9(11)6-8/h2-3,6-7H,4H2,1H3
InChIKeyFBBNZKWESXOYJR-UHFFFAOYSA-N
MW197.64 g/mol
LogP3.50
Rot. Bonds2

About 3-(3-chloro-4-fluorophenyl)butanenitrile

3-(3-chloro-4-fluorophenyl)butanenitrile (PubChem CID 83637580) has the molecular formula C10H9ClFN and a molecular weight of 197.64 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)butanenitrile.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)butanenitrile
PubChem CID83637580
Molecular FormulaC10H9ClFN
Molecular Weight197.64 g/mol
Exact Mass197.04
IUPAC Name3-(3-chloro-4-fluorophenyl)butanenitrile
SMILESCC(CC#N)c1ccc(F)c(Cl)c1
InChIInChI=1S/C10H9ClFN/c1-7(4-5-13)8-2-3-10(12)9(11)6-8/h2-3,6-7H,4H2,1H3
InChIKeyFBBNZKWESXOYJR-UHFFFAOYSA-N
XLogP3.50
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.64
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(3-chloro-4-fluorophenyl)-3-(dimethylamino)propanenitrile
CID 116909949
2-chloro-1-fluoro-4-(1-methoxypropan-2-yl)benzene
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3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanenitrile
CID 43207707
3-(3-chloro-4-fluoroanilino)butanenitrile
CID 78956352
3-(2,4-dichlorophenyl)butanenitrile;ethane
CID 145081047
3-(3-chloro-4-fluorophenyl)sulfonylpentanenitrile
CID 64690807
2-(3-chloro-4-fluorophenyl)-2-(propylamino)acetonitrile
CID 81145776
1-(3-chloro-4-fluorophenyl)pent-3-yn-1-amine
CID 63093128
(4-butan-2-ylphenyl)-(3-chloro-4-fluorophenyl)methanol
CID 82879198
(3-chloro-4-fluorophenyl)-(4-propan-2-ylphenyl)methanol
CID 63094658
N-[1-(3-chloro-4-fluorophenyl)ethyl]-1-(4-chlorophenyl)ethanamine
CID 43108630
1-(3-chloro-4-fluorophenyl)pentane-1,4-diamine
CID 116934362

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)butanenitrile?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)butanenitrile (CID 83637580) is 3-(3-chloro-4-fluorophenyl)butanenitrile.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)butanenitrile?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)butanenitrile is CC(CC#N)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)butanenitrile?
The InChIKey is FBBNZKWESXOYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFN/c1-7(4-5-13)8-2-3-10(12)9(11)6-8/h2-3,6-7H,4H2,1H3.
What are the key properties of 3-(3-chloro-4-fluorophenyl)butanenitrile?
3-(3-chloro-4-fluorophenyl)butanenitrile has a molecular weight of 197.64 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)butanenitrile is sourced from PubChem (CID 83637580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).