2-(2-chloro-6-fluorophenyl)-5,5-dimethyl-3-oxohexanenitrile

C14H15ClFNO — CID 43334022

IUPAC2-(2-chloro-6-fluorophenyl)-5,5-dimethyl-3-oxohexanenitrile
SMILESCC(C)(C)CC(=O)C(C#N)c1c(F)cccc1Cl
InChIInChI=1S/C14H15ClFNO/c1-14(2,3)7-12(18)9(8-17)13-10(15)5-4-6-11(13)16/h4-6,9H,7H2,1-3H3
InChIKeyDCXAVOGSOWZSBR-UHFFFAOYSA-N
MW267.73 g/mol
LogP4.09
Rot. Bonds3

About 2-(2-chloro-6-fluorophenyl)-5,5-dimethyl-3-oxohexanenitrile

2-(2-chloro-6-fluorophenyl)-5,5-dimethyl-3-oxohexanenitrile (PubChem CID 43334022) has the molecular formula C14H15ClFNO and a molecular weight of 267.73 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-5,5-dimethyl-3-oxohexanenitrile.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-5,5-dimethyl-3-oxohexanenitrile
PubChem CID43334022
Molecular FormulaC14H15ClFNO
Molecular Weight267.73 g/mol
Exact Mass267.08
IUPAC Name2-(2-chloro-6-fluorophenyl)-5,5-dimethyl-3-oxohexanenitrile
SMILESCC(C)(C)CC(=O)C(C#N)c1c(F)cccc1Cl
InChIInChI=1S/C14H15ClFNO/c1-14(2,3)7-12(18)9(8-17)13-10(15)5-4-6-11(13)16/h4-6,9H,7H2,1-3H3
InChIKeyDCXAVOGSOWZSBR-UHFFFAOYSA-N
XLogP4.09
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.73
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,6-dichlorophenyl)-5,5-dimethyl-3-oxohexanenitrile
CID 43156682
2-(2,6-dichlorophenyl)-3-oxopentanenitrile
CID 43156692
2-(2-chloro-6-fluorophenyl)-5-(furan-2-yl)-3-oxopentanenitrile
CID 43334018
2-(2-chloro-6-fluorophenyl)-4-methylsulfonyl-3-oxopentanenitrile
CID 113422114
2-(2-chloro-6-fluorophenyl)-3-(2-methylsulfanylphenyl)-3-oxopropanenitrile
CID 79213195
2-(2,6-dichlorophenyl)-4,4,4-trifluoro-3-oxobutanenitrile
CID 15613829
2-(2-chloro-6-fluorophenyl)-3-(3,5-dibromophenyl)-3-oxopropanenitrile
CID 107972423
2-(2-chloro-6-fluorophenyl)-3-(3-methylthiophen-2-yl)-3-oxopropanenitrile
CID 43334060
2-(2-chloro-6-fluorophenyl)-3-(furan-3-yl)-3-oxopropanenitrile
CID 43156823
2-[(2-chloro-6-fluorophenyl)-hydroxymethyl]pentanenitrile
CID 79412323
2-(2-chloro-6-fluorophenyl)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile
CID 107179016
(2R)-2-chloro-2-(2-chloro-6-fluorophenyl)acetonitrile
CID 94056862

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-5,5-dimethyl-3-oxohexanenitrile?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-5,5-dimethyl-3-oxohexanenitrile (CID 43334022) is 2-(2-chloro-6-fluorophenyl)-5,5-dimethyl-3-oxohexanenitrile.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-5,5-dimethyl-3-oxohexanenitrile?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-5,5-dimethyl-3-oxohexanenitrile is CC(C)(C)CC(=O)C(C#N)c1c(F)cccc1Cl.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-5,5-dimethyl-3-oxohexanenitrile?
The InChIKey is DCXAVOGSOWZSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFNO/c1-14(2,3)7-12(18)9(8-17)13-10(15)5-4-6-11(13)16/h4-6,9H,7H2,1-3H3.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-5,5-dimethyl-3-oxohexanenitrile?
2-(2-chloro-6-fluorophenyl)-5,5-dimethyl-3-oxohexanenitrile has a molecular weight of 267.73 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-5,5-dimethyl-3-oxohexanenitrile is sourced from PubChem (CID 43334022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).