1-[(2,3-difluorophenyl)methyl]cycloheptane-1-carbonitrile

C15H17F2N — CID 65390903

IUPAC1-[(2,3-difluorophenyl)methyl]cycloheptane-1-carbonitrile
SMILESN#CC1(Cc2cccc(F)c2F)CCCCCC1
InChIInChI=1S/C15H17F2N/c16-13-7-5-6-12(14(13)17)10-15(11-18)8-3-1-2-4-9-15/h5-7H,1-4,8-10H2
InChIKeyHYWUTTRMYWYFER-UHFFFAOYSA-N
MW249.30 g/mol
LogP4.37
Rot. Bonds2

About 1-[(2,3-difluorophenyl)methyl]cycloheptane-1-carbonitrile

1-[(2,3-difluorophenyl)methyl]cycloheptane-1-carbonitrile (PubChem CID 65390903) has the molecular formula C15H17F2N and a molecular weight of 249.30 g/mol. Its IUPAC name is 1-[(2,3-difluorophenyl)methyl]cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-[(2,3-difluorophenyl)methyl]cycloheptane-1-carbonitrile
PubChem CID65390903
Molecular FormulaC15H17F2N
Molecular Weight249.30 g/mol
Exact Mass249.13
IUPAC Name1-[(2,3-difluorophenyl)methyl]cycloheptane-1-carbonitrile
SMILESN#CC1(Cc2cccc(F)c2F)CCCCCC1
InChIInChI=1S/C15H17F2N/c16-13-7-5-6-12(14(13)17)10-15(11-18)8-3-1-2-4-9-15/h5-7H,1-4,8-10H2
InChIKeyHYWUTTRMYWYFER-UHFFFAOYSA-N
XLogP4.37
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-difluorophenyl)methyl]cycloheptane-1-carbonitrile?
The IUPAC name of 1-[(2,3-difluorophenyl)methyl]cycloheptane-1-carbonitrile (CID 65390903) is 1-[(2,3-difluorophenyl)methyl]cycloheptane-1-carbonitrile.
What is the SMILES notation for 1-[(2,3-difluorophenyl)methyl]cycloheptane-1-carbonitrile?
The canonical SMILES for 1-[(2,3-difluorophenyl)methyl]cycloheptane-1-carbonitrile is N#CC1(Cc2cccc(F)c2F)CCCCCC1.
What is the InChIKey of 1-[(2,3-difluorophenyl)methyl]cycloheptane-1-carbonitrile?
The InChIKey is HYWUTTRMYWYFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N/c16-13-7-5-6-12(14(13)17)10-15(11-18)8-3-1-2-4-9-15/h5-7H,1-4,8-10H2.
What are the key properties of 1-[(2,3-difluorophenyl)methyl]cycloheptane-1-carbonitrile?
1-[(2,3-difluorophenyl)methyl]cycloheptane-1-carbonitrile has a molecular weight of 249.30 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-difluorophenyl)methyl]cycloheptane-1-carbonitrile is sourced from PubChem (CID 65390903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).