2-(3-chloro-2-fluorophenyl)-3-cycloheptyl-3-oxopropanenitrile

C16H17ClFNO — CID 82802088

IUPAC2-(3-chloro-2-fluorophenyl)-3-cycloheptyl-3-oxopropanenitrile
SMILESN#CC(C(=O)C1CCCCCC1)c1cccc(Cl)c1F
InChIInChI=1S/C16H17ClFNO/c17-14-9-5-8-12(15(14)18)13(10-19)16(20)11-6-3-1-2-4-7-11/h5,8-9,11,13H,1-4,6-7H2
InChIKeyOVJTXOMRORUULP-UHFFFAOYSA-N
MW293.77 g/mol
LogP4.63
Rot. Bonds3

About 2-(3-chloro-2-fluorophenyl)-3-cycloheptyl-3-oxopropanenitrile

2-(3-chloro-2-fluorophenyl)-3-cycloheptyl-3-oxopropanenitrile (PubChem CID 82802088) has the molecular formula C16H17ClFNO and a molecular weight of 293.77 g/mol. Its IUPAC name is 2-(3-chloro-2-fluorophenyl)-3-cycloheptyl-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(3-chloro-2-fluorophenyl)-3-cycloheptyl-3-oxopropanenitrile
PubChem CID82802088
Molecular FormulaC16H17ClFNO
Molecular Weight293.77 g/mol
Exact Mass293.10
IUPAC Name2-(3-chloro-2-fluorophenyl)-3-cycloheptyl-3-oxopropanenitrile
SMILESN#CC(C(=O)C1CCCCCC1)c1cccc(Cl)c1F
InChIInChI=1S/C16H17ClFNO/c17-14-9-5-8-12(15(14)18)13(10-19)16(20)11-6-3-1-2-4-7-11/h5,8-9,11,13H,1-4,6-7H2
InChIKeyOVJTXOMRORUULP-UHFFFAOYSA-N
XLogP4.63
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.77
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chloro-2-fluorophenyl)-3-(oxan-2-yl)-3-oxopropanenitrile
CID 82803216
2-(2-chloro-4-fluorophenyl)-3-cyclooctyl-3-oxopropanenitrile
CID 65018870
3-cyclooctyl-2-(2-methylphenyl)-3-oxopropanenitrile
CID 65018476
3-(4-bromophenyl)-2-(3-chloro-2-fluorophenyl)-3-oxopropanenitrile
CID 82803339
2-(4-chlorophenyl)-3-cyclohexyl-3-oxopropanenitrile
CID 13470640
3-cyclohexyl-3-oxo-2-phenylpropanenitrile
CID 43156648
2-(3-chloro-2-fluorophenyl)-3-(4-methoxyphenyl)-3-oxopropanenitrile
CID 82790229
3-cyclooctyl-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 65018721
2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-oxopropanenitrile
CID 82788937
2-(3-chloro-2-fluorophenyl)-4-methylsulfonyl-3-oxopentanenitrile
CID 104519621
2-(3-chloro-2-fluorophenyl)-3-(2,5-dichlorothiophen-3-yl)-3-oxopropanenitrile
CID 107962551
2-(3-chloro-2-fluorophenyl)-4-methyl-4-methylsulfonyl-3-oxopentanenitrile
CID 82802441

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-fluorophenyl)-3-cycloheptyl-3-oxopropanenitrile?
The IUPAC name of 2-(3-chloro-2-fluorophenyl)-3-cycloheptyl-3-oxopropanenitrile (CID 82802088) is 2-(3-chloro-2-fluorophenyl)-3-cycloheptyl-3-oxopropanenitrile.
What is the SMILES notation for 2-(3-chloro-2-fluorophenyl)-3-cycloheptyl-3-oxopropanenitrile?
The canonical SMILES for 2-(3-chloro-2-fluorophenyl)-3-cycloheptyl-3-oxopropanenitrile is N#CC(C(=O)C1CCCCCC1)c1cccc(Cl)c1F.
What is the InChIKey of 2-(3-chloro-2-fluorophenyl)-3-cycloheptyl-3-oxopropanenitrile?
The InChIKey is OVJTXOMRORUULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNO/c17-14-9-5-8-12(15(14)18)13(10-19)16(20)11-6-3-1-2-4-7-11/h5,8-9,11,13H,1-4,6-7H2.
What are the key properties of 2-(3-chloro-2-fluorophenyl)-3-cycloheptyl-3-oxopropanenitrile?
2-(3-chloro-2-fluorophenyl)-3-cycloheptyl-3-oxopropanenitrile has a molecular weight of 293.77 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-fluorophenyl)-3-cycloheptyl-3-oxopropanenitrile is sourced from PubChem (CID 82802088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).