2-(4-chloro-2-fluorophenyl)hexanenitrile

C12H13ClFN — CID 56604891

IUPAC2-(4-chloro-2-fluorophenyl)hexanenitrile
SMILESCCCCC(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C12H13ClFN/c1-2-3-4-9(8-15)11-6-5-10(13)7-12(11)14/h5-7,9H,2-4H2,1H3
InChIKeyFRWVGROGVAWBPM-UHFFFAOYSA-N
MW225.69 g/mol
LogP4.28
Rot. Bonds4

About 2-(4-chloro-2-fluorophenyl)hexanenitrile

2-(4-chloro-2-fluorophenyl)hexanenitrile (PubChem CID 56604891) has the molecular formula C12H13ClFN and a molecular weight of 225.69 g/mol. Its IUPAC name is 2-(4-chloro-2-fluorophenyl)hexanenitrile.

Molecular Properties

Compound Name2-(4-chloro-2-fluorophenyl)hexanenitrile
PubChem CID56604891
Molecular FormulaC12H13ClFN
Molecular Weight225.69 g/mol
Exact Mass225.07
IUPAC Name2-(4-chloro-2-fluorophenyl)hexanenitrile
SMILESCCCCC(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C12H13ClFN/c1-2-3-4-9(8-15)11-6-5-10(13)7-12(11)14/h5-7,9H,2-4H2,1H3
InChIKeyFRWVGROGVAWBPM-UHFFFAOYSA-N
XLogP4.28
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.69
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-chloro-2-fluorophenyl)-N-ethylhexan-1-amine
CID 63417997
(2R)-2-(4-chlorophenyl)decanenitrile
CID 125465892
1-(5-chloro-2-fluorophenyl)-N-ethylpentan-1-amine
CID 114886331
2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxypentanenitrile
CID 66618900
2-(butylamino)-2-(2,4-dichlorophenyl)acetonitrile
CID 82020095
2-(4-chloro-2-phenylphenyl)-5-(propan-2-ylamino)pentanenitrile
CID 23453819
2-(2,4-dichlorophenyl)-5-phenylpentanenitrile
CID 82137198
2-(2-chloro-4-pyridinyl)hexanenitrile
CID 175269832
1-butan-2-yl-4-chloro-2-fluorobenzene
CID 54159004
5-(4-chlorophenoxy)-2-(2-fluorophenyl)pentanenitrile
CID 82137230
1-(4-chloro-2-fluorophenyl)-2-ethoxy-N-ethylpentan-1-amine
CID 116717986
(1R)-1-(4-chloro-2-fluorophenyl)propan-1-amine
CID 58878078

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluorophenyl)hexanenitrile?
The IUPAC name of 2-(4-chloro-2-fluorophenyl)hexanenitrile (CID 56604891) is 2-(4-chloro-2-fluorophenyl)hexanenitrile.
What is the SMILES notation for 2-(4-chloro-2-fluorophenyl)hexanenitrile?
The canonical SMILES for 2-(4-chloro-2-fluorophenyl)hexanenitrile is CCCCC(C#N)c1ccc(Cl)cc1F.
What is the InChIKey of 2-(4-chloro-2-fluorophenyl)hexanenitrile?
The InChIKey is FRWVGROGVAWBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN/c1-2-3-4-9(8-15)11-6-5-10(13)7-12(11)14/h5-7,9H,2-4H2,1H3.
What are the key properties of 2-(4-chloro-2-fluorophenyl)hexanenitrile?
2-(4-chloro-2-fluorophenyl)hexanenitrile has a molecular weight of 225.69 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluorophenyl)hexanenitrile is sourced from PubChem (CID 56604891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).