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

C16H19BrFN — CID 80601577

IUPAC1-[(5-bromo-2-fluorophenyl)methyl]cyclooctane-1-carbonitrile
SMILESN#CC1(Cc2cc(Br)ccc2F)CCCCCCC1
InChIInChI=1S/C16H19BrFN/c17-14-6-7-15(18)13(10-14)11-16(12-19)8-4-2-1-3-5-9-16/h6-7,10H,1-5,8-9,11H2
InChIKeyMHYNOPQWRNOUIW-UHFFFAOYSA-N
MW324.24 g/mol
LogP5.38
Rot. Bonds2

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

1-[(5-bromo-2-fluorophenyl)methyl]cyclooctane-1-carbonitrile (PubChem CID 80601577) has the molecular formula C16H19BrFN and a molecular weight of 324.24 g/mol. Its IUPAC name is 1-[(5-bromo-2-fluorophenyl)methyl]cyclooctane-1-carbonitrile.

Molecular Properties

Compound Name1-[(5-bromo-2-fluorophenyl)methyl]cyclooctane-1-carbonitrile
PubChem CID80601577
Molecular FormulaC16H19BrFN
Molecular Weight324.24 g/mol
Exact Mass323.07
IUPAC Name1-[(5-bromo-2-fluorophenyl)methyl]cyclooctane-1-carbonitrile
SMILESN#CC1(Cc2cc(Br)ccc2F)CCCCCCC1
InChIInChI=1S/C16H19BrFN/c17-14-6-7-15(18)13(10-14)11-16(12-19)8-4-2-1-3-5-9-16/h6-7,10H,1-5,8-9,11H2
InChIKeyMHYNOPQWRNOUIW-UHFFFAOYSA-N
XLogP5.38
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.24
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(5-bromo-2-fluorophenyl)methyl]cyclohexane-1-carbonitrile
CID 65377629
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]cyclooctane-1-carbonitrile?
The IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]cyclooctane-1-carbonitrile (CID 80601577) is 1-[(5-bromo-2-fluorophenyl)methyl]cyclooctane-1-carbonitrile.
What is the SMILES notation for 1-[(5-bromo-2-fluorophenyl)methyl]cyclooctane-1-carbonitrile?
The canonical SMILES for 1-[(5-bromo-2-fluorophenyl)methyl]cyclooctane-1-carbonitrile is N#CC1(Cc2cc(Br)ccc2F)CCCCCCC1.
What is the InChIKey of 1-[(5-bromo-2-fluorophenyl)methyl]cyclooctane-1-carbonitrile?
The InChIKey is MHYNOPQWRNOUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrFN/c17-14-6-7-15(18)13(10-14)11-16(12-19)8-4-2-1-3-5-9-16/h6-7,10H,1-5,8-9,11H2.
What are the key properties of 1-[(5-bromo-2-fluorophenyl)methyl]cyclooctane-1-carbonitrile?
1-[(5-bromo-2-fluorophenyl)methyl]cyclooctane-1-carbonitrile has a molecular weight of 324.24 g/mol, XLogP of 5.38, 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]cyclooctane-1-carbonitrile is sourced from PubChem (CID 80601577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).