2-(2-chloro-6-fluorophenyl)-4-methylpentanenitrile

C12H13ClFN — CID 82080909

IUPAC2-(2-chloro-6-fluorophenyl)-4-methylpentanenitrile
SMILESCC(C)CC(C#N)c1c(F)cccc1Cl
InChIInChI=1S/C12H13ClFN/c1-8(2)6-9(7-15)12-10(13)4-3-5-11(12)14/h3-5,8-9H,6H2,1-2H3
InChIKeyVGCSQIFJCXFRMI-UHFFFAOYSA-N
MW225.69 g/mol
LogP4.13
Rot. Bonds3

About 2-(2-chloro-6-fluorophenyl)-4-methylpentanenitrile

2-(2-chloro-6-fluorophenyl)-4-methylpentanenitrile (PubChem CID 82080909) has the molecular formula C12H13ClFN and a molecular weight of 225.69 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-4-methylpentanenitrile.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-4-methylpentanenitrile
PubChem CID82080909
Molecular FormulaC12H13ClFN
Molecular Weight225.69 g/mol
Exact Mass225.07
IUPAC Name2-(2-chloro-6-fluorophenyl)-4-methylpentanenitrile
SMILESCC(C)CC(C#N)c1c(F)cccc1Cl
InChIInChI=1S/C12H13ClFN/c1-8(2)6-9(7-15)12-10(13)4-3-5-11(12)14/h3-5,8-9H,6H2,1-2H3
InChIKeyVGCSQIFJCXFRMI-UHFFFAOYSA-N
XLogP4.13
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.69
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(2-chloro-6-fluorophenyl)-3-(2,6-dichlorophenyl)propanenitrile
CID 82139456
(2R)-2-amino-2-(2-chloro-6-fluorophenyl)acetonitrile
CID 28700571
(2R)-2-chloro-2-(2-chloro-6-fluorophenyl)acetonitrile
CID 94056862
(2S)-2-chloro-2-(2-chloro-6-fluorophenyl)acetonitrile
CID 94056861
1-(2-chloro-6-fluorophenyl)ethanamine
CID 53394777
2-(2-chloro-6-fluorophenyl)-2-nitrosoacetonitrile
CID 90934428
2-[(2-chloro-6-fluorophenyl)-hydroxymethyl]pentanenitrile
CID 79412323
2-(2-chloro-6-fluorophenyl)-5,5-dimethyl-3-oxohexanenitrile
CID 43334022
3-(2-chloro-6-fluorophenyl)butan-2-amine
CID 126977015
3-(2-chloro-6-fluorophenyl)-2-(3-fluorophenyl)propanenitrile
CID 82139812
2-[1-(2-chloro-6-fluorophenyl)ethyl]propane-1,3-diamine
CID 83925233
4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutanenitrile
CID 171900532

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-4-methylpentanenitrile?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-4-methylpentanenitrile (CID 82080909) is 2-(2-chloro-6-fluorophenyl)-4-methylpentanenitrile.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-4-methylpentanenitrile?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-4-methylpentanenitrile is CC(C)CC(C#N)c1c(F)cccc1Cl.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-4-methylpentanenitrile?
The InChIKey is VGCSQIFJCXFRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN/c1-8(2)6-9(7-15)12-10(13)4-3-5-11(12)14/h3-5,8-9H,6H2,1-2H3.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-4-methylpentanenitrile?
2-(2-chloro-6-fluorophenyl)-4-methylpentanenitrile has a molecular weight of 225.69 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-4-methylpentanenitrile is sourced from PubChem (CID 82080909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).