1-[1-(2-bromophenyl)-1-hydroxyethyl]-4-propylcyclohexane-1-carbonitrile

C18H24BrNO — CID 79116035

IUPAC1-[1-(2-bromophenyl)-1-hydroxyethyl]-4-propylcyclohexane-1-carbonitrile
SMILESCCCC1CCC(C#N)(C(C)(O)c2ccccc2Br)CC1
InChIInChI=1S/C18H24BrNO/c1-3-6-14-9-11-18(13-20,12-10-14)17(2,21)15-7-4-5-8-16(15)19/h4-5,7-8,14,21H,3,6,9-12H2,1-2H3
InChIKeyFEFUJFJPSIKIRD-UHFFFAOYSA-N
MW350.30 g/mol
LogP5.16
Rot. Bonds4

About 1-[1-(2-bromophenyl)-1-hydroxyethyl]-4-propylcyclohexane-1-carbonitrile

1-[1-(2-bromophenyl)-1-hydroxyethyl]-4-propylcyclohexane-1-carbonitrile (PubChem CID 79116035) has the molecular formula C18H24BrNO and a molecular weight of 350.30 g/mol. Its IUPAC name is 1-[1-(2-bromophenyl)-1-hydroxyethyl]-4-propylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[1-(2-bromophenyl)-1-hydroxyethyl]-4-propylcyclohexane-1-carbonitrile
PubChem CID79116035
Molecular FormulaC18H24BrNO
Molecular Weight350.30 g/mol
Exact Mass349.10
IUPAC Name1-[1-(2-bromophenyl)-1-hydroxyethyl]-4-propylcyclohexane-1-carbonitrile
SMILESCCCC1CCC(C#N)(C(C)(O)c2ccccc2Br)CC1
InChIInChI=1S/C18H24BrNO/c1-3-6-14-9-11-18(13-20,12-10-14)17(2,21)15-7-4-5-8-16(15)19/h4-5,7-8,14,21H,3,6,9-12H2,1-2H3
InChIKeyFEFUJFJPSIKIRD-UHFFFAOYSA-N
XLogP5.16
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.30
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-hydroxy-1-thiophen-2-ylethyl)-4-propylcyclohexane-1-carbonitrile
CID 79130211
1-[1-(2-chlorophenyl)-1-hydroxyethyl]-3-ethylcyclopentane-1-carbonitrile
CID 79129155
3-ethyl-1-[1-(2-fluorophenyl)-1-hydroxyethyl]cyclopentane-1-carbonitrile
CID 79130913
1-(1-cyclopropyl-1-hydroxyethyl)-4-propylcyclohexane-1-carbonitrile
CID 79130626
1-(1-cyclohexyl-1-hydroxyethyl)-4-propylcyclohexane-1-carbonitrile
CID 114795078
1-[1-(3-bromophenyl)-1-hydroxyethyl]-3-ethylcyclopentane-1-carbonitrile
CID 79130290
1-[1-(3-chlorophenyl)-1-hydroxyethyl]-4-ethylcyclohexane-1-carbonitrile
CID 79130919
1-[1-(2-fluorophenyl)-1-hydroxyethyl]cyclooctane-1-carbonitrile
CID 80603670
1-[1-(2-fluorophenyl)-1-hydroxyethyl]cycloheptane-1-carbonitrile
CID 79129870
2-(1-hydroxy-4-propylcyclohexyl)-1,3-dihydroindene-2-carbonitrile
CID 79115116
4-ethyl-1-(1-hydroxy-2-methoxy-1-phenylethyl)cyclohexane-1-carbonitrile
CID 103466436
1-[1-hydroxy-1-(2-methoxyphenyl)ethyl]cyclopentane-1-carbonitrile
CID 79130468

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromophenyl)-1-hydroxyethyl]-4-propylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[1-(2-bromophenyl)-1-hydroxyethyl]-4-propylcyclohexane-1-carbonitrile (CID 79116035) is 1-[1-(2-bromophenyl)-1-hydroxyethyl]-4-propylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[1-(2-bromophenyl)-1-hydroxyethyl]-4-propylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[1-(2-bromophenyl)-1-hydroxyethyl]-4-propylcyclohexane-1-carbonitrile is CCCC1CCC(C#N)(C(C)(O)c2ccccc2Br)CC1.
What is the InChIKey of 1-[1-(2-bromophenyl)-1-hydroxyethyl]-4-propylcyclohexane-1-carbonitrile?
The InChIKey is FEFUJFJPSIKIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNO/c1-3-6-14-9-11-18(13-20,12-10-14)17(2,21)15-7-4-5-8-16(15)19/h4-5,7-8,14,21H,3,6,9-12H2,1-2H3.
What are the key properties of 1-[1-(2-bromophenyl)-1-hydroxyethyl]-4-propylcyclohexane-1-carbonitrile?
1-[1-(2-bromophenyl)-1-hydroxyethyl]-4-propylcyclohexane-1-carbonitrile has a molecular weight of 350.30 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromophenyl)-1-hydroxyethyl]-4-propylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79116035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).