1-(2,4-difluorophenyl)cycloheptane-1-carbonitrile

C14H15F2N — CID 64560794

IUPAC1-(2,4-difluorophenyl)cycloheptane-1-carbonitrile
SMILESN#CC1(c2ccc(F)cc2F)CCCCCC1
InChIInChI=1S/C14H15F2N/c15-11-5-6-12(13(16)9-11)14(10-17)7-3-1-2-4-8-14/h5-6,9H,1-4,7-8H2
InChIKeyWGAMKMGOIZOFAP-UHFFFAOYSA-N
MW235.28 g/mol
LogP4.08
Rot. Bonds1

About 1-(2,4-difluorophenyl)cycloheptane-1-carbonitrile

1-(2,4-difluorophenyl)cycloheptane-1-carbonitrile (PubChem CID 64560794) has the molecular formula C14H15F2N and a molecular weight of 235.28 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)cycloheptane-1-carbonitrile
PubChem CID64560794
Molecular FormulaC14H15F2N
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name1-(2,4-difluorophenyl)cycloheptane-1-carbonitrile
SMILESN#CC1(c2ccc(F)cc2F)CCCCCC1
InChIInChI=1S/C14H15F2N/c15-11-5-6-12(13(16)9-11)14(10-17)7-3-1-2-4-8-14/h5-6,9H,1-4,7-8H2
InChIKeyWGAMKMGOIZOFAP-UHFFFAOYSA-N
XLogP4.08
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Benzenepropanenitrile
CID 12581
m-Trifluoromethylphenylacetonitrile
CID 75360
Benzeneacetonitrile, 4-fluoro-
CID 68016
Benzenebutanenitrile
CID 74897
(4-tert-Butylphenyl)acetonitrile
CID 76784
2-Phenylpropionitrile
CID 15761
Benzeneacetonitrile, alpha-ethyl-
CID 95334
2-Phenylhexanenitrile
CID 97799
1,3,5-Pentanetricarbonitrile, 3-phenyl-
CID 96634
2-(Trifluoromethyl)benzonitrile
CID 67972
2,2,4-Trimethyl-4-phenyl-butane-nitrile
CID 156605
Benzenepropanenitrile, 4-ethyl-alpha,alpha-dimethyl-
CID 164355

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)cycloheptane-1-carbonitrile?
The IUPAC name of 1-(2,4-difluorophenyl)cycloheptane-1-carbonitrile (CID 64560794) is 1-(2,4-difluorophenyl)cycloheptane-1-carbonitrile.
What is the SMILES notation for 1-(2,4-difluorophenyl)cycloheptane-1-carbonitrile?
The canonical SMILES for 1-(2,4-difluorophenyl)cycloheptane-1-carbonitrile is N#CC1(c2ccc(F)cc2F)CCCCCC1.
What is the InChIKey of 1-(2,4-difluorophenyl)cycloheptane-1-carbonitrile?
The InChIKey is WGAMKMGOIZOFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N/c15-11-5-6-12(13(16)9-11)14(10-17)7-3-1-2-4-8-14/h5-6,9H,1-4,7-8H2.
What are the key properties of 1-(2,4-difluorophenyl)cycloheptane-1-carbonitrile?
1-(2,4-difluorophenyl)cycloheptane-1-carbonitrile has a molecular weight of 235.28 g/mol, XLogP of 4.08, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)cycloheptane-1-carbonitrile is sourced from PubChem (CID 64560794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).