1-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile

C16H19ClFNO — CID 114455022

IUPAC1-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile
SMILESCCC1CCCC(C#N)(C(O)c2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C16H19ClFNO/c1-2-11-4-3-5-16(9-11,10-19)15(20)12-6-13(17)8-14(18)7-12/h6-8,11,15,20H,2-5,9H2,1H3
InChIKeyVDXPTOMEKHUGBX-UHFFFAOYSA-N
MW295.78 g/mol
LogP4.62
Rot. Bonds3

About 1-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile

1-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile (PubChem CID 114455022) has the molecular formula C16H19ClFNO and a molecular weight of 295.78 g/mol. Its IUPAC name is 1-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile
PubChem CID114455022
Molecular FormulaC16H19ClFNO
Molecular Weight295.78 g/mol
Exact Mass295.11
IUPAC Name1-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile
SMILESCCC1CCCC(C#N)(C(O)c2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C16H19ClFNO/c1-2-11-4-3-5-16(9-11,10-19)15(20)12-6-13(17)8-14(18)7-12/h6-8,11,15,20H,2-5,9H2,1H3
InChIKeyVDXPTOMEKHUGBX-UHFFFAOYSA-N
XLogP4.62
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.78
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile
CID 79136893
1-[(5-bromothiophen-3-yl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile
CID 112739876
1-[1,3-benzodioxol-5-yl(hydroxy)methyl]-3-ethylcyclohexane-1-carbonitrile
CID 79124726
1-[(2,4-difluorophenyl)-hydroxymethyl]-3-ethylcyclopentane-1-carbonitrile
CID 79136634
[1-(aminomethyl)-4-ethylcyclohexyl]-(3-chloro-5-fluorophenyl)methanol
CID 114455039
3-ethyl-1-[hydroxy-(2-methoxyphenyl)methyl]cyclohexane-1-carbonitrile
CID 79129266
1-[(5-bromothiophen-2-yl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile
CID 79136828
3-ethyl-1-[(5-ethylthiophen-2-yl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79131786
3-ethyl-1-[hydroxy(pyridin-4-yl)methyl]cyclopentane-1-carbonitrile
CID 79137293
[1-(aminomethyl)-3-ethylcyclopentyl]-(3,5-dichlorophenyl)methanol
CID 79138188
3-ethyl-1-[hydroxy-[3-(methoxymethyl)phenyl]methyl]cyclopentane-1-carbonitrile
CID 79127886
1-[(5-chloro-2-fluorophenyl)methyl]-3-ethylcyclohexane-1-carbonitrile
CID 103051023

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile (CID 114455022) is 1-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile is CCC1CCCC(C#N)(C(O)c2cc(F)cc(Cl)c2)C1.
What is the InChIKey of 1-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile?
The InChIKey is VDXPTOMEKHUGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFNO/c1-2-11-4-3-5-16(9-11,10-19)15(20)12-6-13(17)8-14(18)7-12/h6-8,11,15,20H,2-5,9H2,1H3.
What are the key properties of 1-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile?
1-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile has a molecular weight of 295.78 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 114455022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).