2-(2-chloro-6-fluorophenyl)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile

C17H19ClFNO — CID 107179016

IUPAC2-(2-chloro-6-fluorophenyl)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile
SMILESCC1(C)CCCCC1C(=O)C(C#N)c1c(F)cccc1Cl
InChIInChI=1S/C17H19ClFNO/c1-17(2)9-4-3-6-12(17)16(21)11(10-20)15-13(18)7-5-8-14(15)19/h5,7-8,11-12H,3-4,6,9H2,1-2H3
InChIKeyCOJHEKCWOQVLRQ-UHFFFAOYSA-N
MW307.80 g/mol
LogP4.87
Rot. Bonds3

About 2-(2-chloro-6-fluorophenyl)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile

2-(2-chloro-6-fluorophenyl)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile (PubChem CID 107179016) has the molecular formula C17H19ClFNO and a molecular weight of 307.80 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile
PubChem CID107179016
Molecular FormulaC17H19ClFNO
Molecular Weight307.80 g/mol
Exact Mass307.11
IUPAC Name2-(2-chloro-6-fluorophenyl)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile
SMILESCC1(C)CCCCC1C(=O)C(C#N)c1c(F)cccc1Cl
InChIInChI=1S/C17H19ClFNO/c1-17(2)9-4-3-6-12(17)16(21)11(10-20)15-13(18)7-5-8-14(15)19/h5,7-8,11-12H,3-4,6,9H2,1-2H3
InChIKeyCOJHEKCWOQVLRQ-UHFFFAOYSA-N
XLogP4.87
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromophenyl)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile
CID 107179053
2-(2-bromophenyl)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile
CID 107179085
2-(2-chloro-6-fluorophenyl)-4-methylsulfonyl-3-oxopentanenitrile
CID 113422114
2-(2-chloro-6-fluorophenyl)-5,5-dimethyl-3-oxohexanenitrile
CID 43334022
2-(2-chlorophenyl)-3-(2,2-dimethylcyclopropyl)-3-oxopropanenitrile
CID 107001679
2-(2-chloro-6-fluorophenyl)-3-(3-methylthiophen-2-yl)-3-oxopropanenitrile
CID 43334060
2-(2,6-dichlorophenyl)-3-(2-methylcyclopropyl)-3-oxopropanenitrile
CID 43156687
(2,2-dimethylcyclohexyl)-(2-fluorophenyl)methanone
CID 107186732
2-(2-chloro-6-fluorophenyl)-3-(2-methylsulfanylphenyl)-3-oxopropanenitrile
CID 79213195
2,4-bis(2-chloro-6-fluorophenyl)pentan-3-one
CID 151106233
2-(3-chloro-2-fluorophenyl)-3-cycloheptyl-3-oxopropanenitrile
CID 82802088
2-(2-chloro-3-fluorophenyl)-1-(2,2-dimethylcyclopentyl)ethanone
CID 107187410

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile (CID 107179016) is 2-(2-chloro-6-fluorophenyl)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile is CC1(C)CCCCC1C(=O)C(C#N)c1c(F)cccc1Cl.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile?
The InChIKey is COJHEKCWOQVLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFNO/c1-17(2)9-4-3-6-12(17)16(21)11(10-20)15-13(18)7-5-8-14(15)19/h5,7-8,11-12H,3-4,6,9H2,1-2H3.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile?
2-(2-chloro-6-fluorophenyl)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile has a molecular weight of 307.80 g/mol, XLogP of 4.87, 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)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile is sourced from PubChem (CID 107179016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).