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

C16H19BrFNO — CID 79136893

IUPAC1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile
SMILESCCC1CCCC(C#N)(C(O)c2ccc(F)c(Br)c2)C1
InChIInChI=1S/C16H19BrFNO/c1-2-11-4-3-7-16(9-11,10-19)15(20)12-5-6-14(18)13(17)8-12/h5-6,8,11,15,20H,2-4,7,9H2,1H3
InChIKeyUUCYZXJNWHHOSN-UHFFFAOYSA-N
MW340.24 g/mol
LogP4.73
Rot. Bonds3

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

1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile (PubChem CID 79136893) has the molecular formula C16H19BrFNO and a molecular weight of 340.24 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile
PubChem CID79136893
Molecular FormulaC16H19BrFNO
Molecular Weight340.24 g/mol
Exact Mass339.06
IUPAC Name1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile
SMILESCCC1CCCC(C#N)(C(O)c2ccc(F)c(Br)c2)C1
InChIInChI=1S/C16H19BrFNO/c1-2-11-4-3-7-16(9-11,10-19)15(20)12-5-6-14(18)13(17)8-12/h5-6,8,11,15,20H,2-4,7,9H2,1H3
InChIKeyUUCYZXJNWHHOSN-UHFFFAOYSA-N
XLogP4.73
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile
CID 79136810
1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]cyclopentane-1-carbonitrile
CID 79137164
1-[(5-bromothiophen-3-yl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile
CID 112739876
1-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile
CID 114455022
1-[1,3-benzodioxol-5-yl(hydroxy)methyl]-3-ethylcyclohexane-1-carbonitrile
CID 79124726
1-[(5-bromothiophen-2-yl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile
CID 79136828
1-[(4-bromo-3-fluorophenyl)-hydroxymethyl]cyclopentane-1-carbonitrile
CID 81440984
3-ethyl-1-[hydroxy-(2-methoxyphenyl)methyl]cyclohexane-1-carbonitrile
CID 79129266
1-[(2,4-difluorophenyl)-hydroxymethyl]-3-ethylcyclopentane-1-carbonitrile
CID 79136634
1-[(3-bromo-4-methylphenyl)-hydroxymethyl]cycloheptane-1-carbonitrile
CID 105403971
1-[(3-bromo-4-methylphenyl)-hydroxymethyl]cyclooctane-1-carbonitrile
CID 105403965
3-ethyl-1-[(5-ethylthiophen-2-yl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79131786

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile (CID 79136893) is 1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile is CCC1CCCC(C#N)(C(O)c2ccc(F)c(Br)c2)C1.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile?
The InChIKey is UUCYZXJNWHHOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrFNO/c1-2-11-4-3-7-16(9-11,10-19)15(20)12-5-6-14(18)13(17)8-12/h5-6,8,11,15,20H,2-4,7,9H2,1H3.
What are the key properties of 1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile?
1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile has a molecular weight of 340.24 g/mol, XLogP of 4.73, 3 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]-3-ethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79136893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).