1-[(5-bromo-2-fluorophenyl)methyl]cyclohexane-1-carbonitrile

C14H15BrFN — CID 65377629

IUPAC1-[(5-bromo-2-fluorophenyl)methyl]cyclohexane-1-carbonitrile
SMILESN#CC1(Cc2cc(Br)ccc2F)CCCCC1
InChIInChI=1S/C14H15BrFN/c15-12-4-5-13(16)11(8-12)9-14(10-17)6-2-1-3-7-14/h4-5,8H,1-3,6-7,9H2
InChIKeyUNKPREZVEUJXNQ-UHFFFAOYSA-N
MW296.18 g/mol
LogP4.60
Rot. Bonds2

About 1-[(5-bromo-2-fluorophenyl)methyl]cyclohexane-1-carbonitrile

1-[(5-bromo-2-fluorophenyl)methyl]cyclohexane-1-carbonitrile (PubChem CID 65377629) has the molecular formula C14H15BrFN and a molecular weight of 296.18 g/mol. Its IUPAC name is 1-[(5-bromo-2-fluorophenyl)methyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(5-bromo-2-fluorophenyl)methyl]cyclohexane-1-carbonitrile
PubChem CID65377629
Molecular FormulaC14H15BrFN
Molecular Weight296.18 g/mol
Exact Mass295.04
IUPAC Name1-[(5-bromo-2-fluorophenyl)methyl]cyclohexane-1-carbonitrile
SMILESN#CC1(Cc2cc(Br)ccc2F)CCCCC1
InChIInChI=1S/C14H15BrFN/c15-12-4-5-13(16)11(8-12)9-14(10-17)6-2-1-3-7-14/h4-5,8H,1-3,6-7,9H2
InChIKeyUNKPREZVEUJXNQ-UHFFFAOYSA-N
XLogP4.60
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.18
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(5-bromo-2-fluorophenyl)methyl]cyclooctane-1-carbonitrile
CID 80601577
1-[(5-bromo-2-fluorophenyl)methyl]cycloheptane-1-carbonitrile
CID 65389915
1-[(4-bromo-2-fluorophenyl)methyl]cyclooctane-1-carbonitrile
CID 80602529
1-[(5-bromo-2-fluorophenyl)methyl]-4-propylcyclohexane-1-carbonitrile
CID 65423876
1-[(5-bromo-2-methylphenyl)methyl]cyclobutane-1-carbonitrile
CID 116929246
1-[(5-bromo-2-fluorophenyl)methyl]cycloheptan-1-ol
CID 65147295
1-[(2,4-difluorophenyl)methyl]cyclopentane-1-carbonitrile
CID 65376601
1-[(2,3-difluorophenyl)methyl]cycloheptane-1-carbonitrile
CID 65390903
1-[(3-bromo-4-fluorophenyl)methyl]cyclobutane-1-carbonitrile
CID 65376198
[1-[(5-bromo-2-fluorophenyl)methyl]cyclobutyl]methanamine
CID 65194695
[1-[(5-bromo-2-fluorophenyl)methyl]cyclopropyl]methanamine
CID 66023755
1-[(5-chloro-2-fluorophenyl)methyl]-4-methylcyclohexane-1-carbonitrile
CID 103051008

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]cyclohexane-1-carbonitrile?
The IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]cyclohexane-1-carbonitrile (CID 65377629) is 1-[(5-bromo-2-fluorophenyl)methyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(5-bromo-2-fluorophenyl)methyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(5-bromo-2-fluorophenyl)methyl]cyclohexane-1-carbonitrile is N#CC1(Cc2cc(Br)ccc2F)CCCCC1.
What is the InChIKey of 1-[(5-bromo-2-fluorophenyl)methyl]cyclohexane-1-carbonitrile?
The InChIKey is UNKPREZVEUJXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFN/c15-12-4-5-13(16)11(8-12)9-14(10-17)6-2-1-3-7-14/h4-5,8H,1-3,6-7,9H2.
What are the key properties of 1-[(5-bromo-2-fluorophenyl)methyl]cyclohexane-1-carbonitrile?
1-[(5-bromo-2-fluorophenyl)methyl]cyclohexane-1-carbonitrile has a molecular weight of 296.18 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-fluorophenyl)methyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 65377629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).