1-[(2,4-difluorophenyl)methyl]cyclopentane-1-carbonitrile

C13H13F2N — CID 65376601

IUPAC1-[(2,4-difluorophenyl)methyl]cyclopentane-1-carbonitrile
SMILESN#CC1(Cc2ccc(F)cc2F)CCCC1
InChIInChI=1S/C13H13F2N/c14-11-4-3-10(12(15)7-11)8-13(9-16)5-1-2-6-13/h3-4,7H,1-2,5-6,8H2
InChIKeyXVORJJVPCSRWHJ-UHFFFAOYSA-N
MW221.25 g/mol
LogP3.59
Rot. Bonds2

About 1-[(2,4-difluorophenyl)methyl]cyclopentane-1-carbonitrile

1-[(2,4-difluorophenyl)methyl]cyclopentane-1-carbonitrile (PubChem CID 65376601) has the molecular formula C13H13F2N and a molecular weight of 221.25 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]cyclopentane-1-carbonitrile
PubChem CID65376601
Molecular FormulaC13H13F2N
Molecular Weight221.25 g/mol
Exact Mass221.10
IUPAC Name1-[(2,4-difluorophenyl)methyl]cyclopentane-1-carbonitrile
SMILESN#CC1(Cc2ccc(F)cc2F)CCCC1
InChIInChI=1S/C13H13F2N/c14-11-4-3-10(12(15)7-11)8-13(9-16)5-1-2-6-13/h3-4,7H,1-2,5-6,8H2
InChIKeyXVORJJVPCSRWHJ-UHFFFAOYSA-N
XLogP3.59
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]cyclopentane-1-carbonitrile?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]cyclopentane-1-carbonitrile (CID 65376601) is 1-[(2,4-difluorophenyl)methyl]cyclopentane-1-carbonitrile.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]cyclopentane-1-carbonitrile?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]cyclopentane-1-carbonitrile is N#CC1(Cc2ccc(F)cc2F)CCCC1.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]cyclopentane-1-carbonitrile?
The InChIKey is XVORJJVPCSRWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N/c14-11-4-3-10(12(15)7-11)8-13(9-16)5-1-2-6-13/h3-4,7H,1-2,5-6,8H2.
What are the key properties of 1-[(2,4-difluorophenyl)methyl]cyclopentane-1-carbonitrile?
1-[(2,4-difluorophenyl)methyl]cyclopentane-1-carbonitrile has a molecular weight of 221.25 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]cyclopentane-1-carbonitrile is sourced from PubChem (CID 65376601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).