1-[(4-chloro-3-fluorophenyl)methyl]cycloheptane-1-carbonitrile

C15H17ClFN — CID 107898503

IUPAC1-[(4-chloro-3-fluorophenyl)methyl]cycloheptane-1-carbonitrile
SMILESN#CC1(Cc2ccc(Cl)c(F)c2)CCCCCC1
InChIInChI=1S/C15H17ClFN/c16-13-6-5-12(9-14(13)17)10-15(11-18)7-3-1-2-4-8-15/h5-6,9H,1-4,7-8,10H2
InChIKeyQPWKPFXNVIRMMD-UHFFFAOYSA-N
MW265.76 g/mol
LogP4.89
Rot. Bonds2

About 1-[(4-chloro-3-fluorophenyl)methyl]cycloheptane-1-carbonitrile

1-[(4-chloro-3-fluorophenyl)methyl]cycloheptane-1-carbonitrile (PubChem CID 107898503) has the molecular formula C15H17ClFN and a molecular weight of 265.76 g/mol. Its IUPAC name is 1-[(4-chloro-3-fluorophenyl)methyl]cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-[(4-chloro-3-fluorophenyl)methyl]cycloheptane-1-carbonitrile
PubChem CID107898503
Molecular FormulaC15H17ClFN
Molecular Weight265.76 g/mol
Exact Mass265.10
IUPAC Name1-[(4-chloro-3-fluorophenyl)methyl]cycloheptane-1-carbonitrile
SMILESN#CC1(Cc2ccc(Cl)c(F)c2)CCCCCC1
InChIInChI=1S/C15H17ClFN/c16-13-6-5-12(9-14(13)17)10-15(11-18)7-3-1-2-4-8-15/h5-6,9H,1-4,7-8,10H2
InChIKeyQPWKPFXNVIRMMD-UHFFFAOYSA-N
XLogP4.89
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.76
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-[(4-chloro-3-fluorophenyl)methyl]oxane-4-carbonitrile
CID 107898496
1-[(4-chlorophenyl)methyl]cyclohexane-1-carbonitrile
CID 65377832
1-[(3-fluoro-4-methoxyphenyl)methyl]cyclopentane-1-carbonitrile
CID 65377847
1-[(4-chloro-3-fluorophenyl)methyl]cycloheptan-1-ol
CID 107883416
1-[(4-chloro-3-fluorophenyl)methyl]cyclohexan-1-ol
CID 107883405
1-[(3-fluorophenyl)methyl]cyclohexane-1-carbonitrile
CID 65379302
1-[(3-bromo-4-fluorophenyl)methyl]cyclobutane-1-carbonitrile
CID 65376198
1-[(2-chloro-6-fluorophenyl)methyl]cyclopentane-1-carbonitrile
CID 65377639
[1-[(4-chloro-3-fluorophenyl)methyl]cyclohexyl]methanol
CID 114013678
1-(2,3-dihydro-1H-inden-5-ylmethyl)cyclooctane-1-carbonitrile
CID 80601961
1-[(3,4-dimethylphenyl)methyl]cyclooctane-1-carbonitrile
CID 80601404
[1-[(4-chloro-3-fluorophenyl)methyl]cyclopentyl]methanol
CID 107894887

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]cycloheptane-1-carbonitrile?
The IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]cycloheptane-1-carbonitrile (CID 107898503) is 1-[(4-chloro-3-fluorophenyl)methyl]cycloheptane-1-carbonitrile.
What is the SMILES notation for 1-[(4-chloro-3-fluorophenyl)methyl]cycloheptane-1-carbonitrile?
The canonical SMILES for 1-[(4-chloro-3-fluorophenyl)methyl]cycloheptane-1-carbonitrile is N#CC1(Cc2ccc(Cl)c(F)c2)CCCCCC1.
What is the InChIKey of 1-[(4-chloro-3-fluorophenyl)methyl]cycloheptane-1-carbonitrile?
The InChIKey is QPWKPFXNVIRMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN/c16-13-6-5-12(9-14(13)17)10-15(11-18)7-3-1-2-4-8-15/h5-6,9H,1-4,7-8,10H2.
What are the key properties of 1-[(4-chloro-3-fluorophenyl)methyl]cycloheptane-1-carbonitrile?
1-[(4-chloro-3-fluorophenyl)methyl]cycloheptane-1-carbonitrile has a molecular weight of 265.76 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-fluorophenyl)methyl]cycloheptane-1-carbonitrile is sourced from PubChem (CID 107898503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).