1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]cyclopentane-1-carbonitrile

C13H13BrFNO — CID 79137164

IUPAC1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]cyclopentane-1-carbonitrile
SMILESN#CC1(C(O)c2ccc(F)c(Br)c2)CCCC1
InChIInChI=1S/C13H13BrFNO/c14-10-7-9(3-4-11(10)15)12(17)13(8-16)5-1-2-6-13/h3-4,7,12,17H,1-2,5-6H2
InChIKeyBKLAYOOBXBGVFQ-UHFFFAOYSA-N
MW298.15 g/mol
LogP3.71
Rot. Bonds2

About 1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]cyclopentane-1-carbonitrile

1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]cyclopentane-1-carbonitrile (PubChem CID 79137164) has the molecular formula C13H13BrFNO and a molecular weight of 298.15 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]cyclopentane-1-carbonitrile
PubChem CID79137164
Molecular FormulaC13H13BrFNO
Molecular Weight298.15 g/mol
Exact Mass297.02
IUPAC Name1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]cyclopentane-1-carbonitrile
SMILESN#CC1(C(O)c2ccc(F)c(Br)c2)CCCC1
InChIInChI=1S/C13H13BrFNO/c14-10-7-9(3-4-11(10)15)12(17)13(8-16)5-1-2-6-13/h3-4,7,12,17H,1-2,5-6H2
InChIKeyBKLAYOOBXBGVFQ-UHFFFAOYSA-N
XLogP3.71
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.15
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-bromo-3-fluorophenyl)-hydroxymethyl]cyclopentane-1-carbonitrile
CID 81440984
1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile
CID 79136810
1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile
CID 79136893
1-[(3-bromo-4-methylphenyl)-hydroxymethyl]cycloheptane-1-carbonitrile
CID 105403971
1-[(3-bromo-4-methylphenyl)-hydroxymethyl]cyclooctane-1-carbonitrile
CID 105403965
1-[(4-bromophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79136566
4-[(4-bromo-3-fluorophenyl)-hydroxymethyl]oxane-4-carbonitrile
CID 81441779
1-[(4-fluorophenyl)-hydroxymethyl]cyclobutane-1-carbonitrile
CID 79137499
1-[hydroxy(naphthalen-2-yl)methyl]cyclopentane-1-carbonitrile
CID 79136807
1-[(2,5-difluorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79132900
1-[(3-chlorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79136424
1-[(4-chloro-2-fluorophenyl)-hydroxymethyl]cycloheptane-1-carbonitrile
CID 114867052

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]cyclopentane-1-carbonitrile?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]cyclopentane-1-carbonitrile (CID 79137164) is 1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]cyclopentane-1-carbonitrile.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]cyclopentane-1-carbonitrile?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]cyclopentane-1-carbonitrile is N#CC1(C(O)c2ccc(F)c(Br)c2)CCCC1.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]cyclopentane-1-carbonitrile?
The InChIKey is BKLAYOOBXBGVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO/c14-10-7-9(3-4-11(10)15)12(17)13(8-16)5-1-2-6-13/h3-4,7,12,17H,1-2,5-6H2.
What are the key properties of 1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]cyclopentane-1-carbonitrile?
1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]cyclopentane-1-carbonitrile has a molecular weight of 298.15 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]cyclopentane-1-carbonitrile is sourced from PubChem (CID 79137164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).