1-[(2-bromo-4-fluorophenyl)methyl]-3-ethylcyclopentane-1-carbonitrile

C15H17BrFN — CID 65415116

IUPAC1-[(2-bromo-4-fluorophenyl)methyl]-3-ethylcyclopentane-1-carbonitrile
SMILESCCC1CCC(C#N)(Cc2ccc(F)cc2Br)C1
InChIInChI=1S/C15H17BrFN/c1-2-11-5-6-15(8-11,10-18)9-12-3-4-13(17)7-14(12)16/h3-4,7,11H,2,5-6,8-9H2,1H3
InChIKeyOFKSFPKADDWTTA-UHFFFAOYSA-N
MW310.21 g/mol
LogP4.85
Rot. Bonds3

About 1-[(2-bromo-4-fluorophenyl)methyl]-3-ethylcyclopentane-1-carbonitrile

1-[(2-bromo-4-fluorophenyl)methyl]-3-ethylcyclopentane-1-carbonitrile (PubChem CID 65415116) has the molecular formula C15H17BrFN and a molecular weight of 310.21 g/mol. Its IUPAC name is 1-[(2-bromo-4-fluorophenyl)methyl]-3-ethylcyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-[(2-bromo-4-fluorophenyl)methyl]-3-ethylcyclopentane-1-carbonitrile
PubChem CID65415116
Molecular FormulaC15H17BrFN
Molecular Weight310.21 g/mol
Exact Mass309.05
IUPAC Name1-[(2-bromo-4-fluorophenyl)methyl]-3-ethylcyclopentane-1-carbonitrile
SMILESCCC1CCC(C#N)(Cc2ccc(F)cc2Br)C1
InChIInChI=1S/C15H17BrFN/c1-2-11-5-6-15(8-11,10-18)9-12-3-4-13(17)7-14(12)16/h3-4,7,11H,2,5-6,8-9H2,1H3
InChIKeyOFKSFPKADDWTTA-UHFFFAOYSA-N
XLogP4.85
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.21
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(2-bromo-4-fluorophenyl)methyl]-4-propylcyclohexane-1-carbonitrile
CID 65424452
1-[(2,5-difluorophenyl)methyl]-4-ethylcyclohexane-1-carbonitrile
CID 65392862
3-ethyl-1-[(4-fluoro-2-methylphenyl)methyl]cyclohexane-1-carbonitrile
CID 114349722
3-ethyl-1-[(5-fluoro-2-nitrophenyl)methyl]cyclopentane-1-carbonitrile
CID 65414726
1-[(3-bromo-5-fluorophenyl)methyl]-3-ethylcyclopentane-1-carbonitrile
CID 79711393
1-[(2,5-difluorophenyl)methyl]-4-propylcyclohexane-1-carbonitrile
CID 65425034
1-[(5-chloro-2-fluorophenyl)methyl]-3-ethylcyclohexane-1-carbonitrile
CID 103051023
2-[(2-bromo-4-fluorophenyl)methyl]-1,3-dihydroindene-2-carbonitrile
CID 65407465
1-[(2-bromo-4-fluorophenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid
CID 65401281
1-[(2,4-difluorophenyl)methyl]-3-ethylcyclopentan-1-ol
CID 64513612
1-[(4-chloro-2-nitrophenyl)methyl]-3-ethylcyclopentane-1-carbonitrile
CID 65413296
1-[(2,4-dichlorophenyl)methyl]-4-ethylcyclohexane-1-carbonitrile
CID 65395763

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-fluorophenyl)methyl]-3-ethylcyclopentane-1-carbonitrile?
The IUPAC name of 1-[(2-bromo-4-fluorophenyl)methyl]-3-ethylcyclopentane-1-carbonitrile (CID 65415116) is 1-[(2-bromo-4-fluorophenyl)methyl]-3-ethylcyclopentane-1-carbonitrile.
What is the SMILES notation for 1-[(2-bromo-4-fluorophenyl)methyl]-3-ethylcyclopentane-1-carbonitrile?
The canonical SMILES for 1-[(2-bromo-4-fluorophenyl)methyl]-3-ethylcyclopentane-1-carbonitrile is CCC1CCC(C#N)(Cc2ccc(F)cc2Br)C1.
What is the InChIKey of 1-[(2-bromo-4-fluorophenyl)methyl]-3-ethylcyclopentane-1-carbonitrile?
The InChIKey is OFKSFPKADDWTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFN/c1-2-11-5-6-15(8-11,10-18)9-12-3-4-13(17)7-14(12)16/h3-4,7,11H,2,5-6,8-9H2,1H3.
What are the key properties of 1-[(2-bromo-4-fluorophenyl)methyl]-3-ethylcyclopentane-1-carbonitrile?
1-[(2-bromo-4-fluorophenyl)methyl]-3-ethylcyclopentane-1-carbonitrile has a molecular weight of 310.21 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4-fluorophenyl)methyl]-3-ethylcyclopentane-1-carbonitrile is sourced from PubChem (CID 65415116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).