1-[(2,4-difluorophenyl)-hydroxymethyl]-3-ethylcyclopentane-1-carbonitrile

C15H17F2NO — CID 79136634

IUPAC1-[(2,4-difluorophenyl)-hydroxymethyl]-3-ethylcyclopentane-1-carbonitrile
SMILESCCC1CCC(C#N)(C(O)c2ccc(F)cc2F)C1
InChIInChI=1S/C15H17F2NO/c1-2-10-5-6-15(8-10,9-18)14(19)12-4-3-11(16)7-13(12)17/h3-4,7,10,14,19H,2,5-6,8H2,1H3
InChIKeyGEWBKSLHKBUFBV-UHFFFAOYSA-N
MW265.30 g/mol
LogP3.72
Rot. Bonds3

About 1-[(2,4-difluorophenyl)-hydroxymethyl]-3-ethylcyclopentane-1-carbonitrile

1-[(2,4-difluorophenyl)-hydroxymethyl]-3-ethylcyclopentane-1-carbonitrile (PubChem CID 79136634) has the molecular formula C15H17F2NO and a molecular weight of 265.30 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)-hydroxymethyl]-3-ethylcyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)-hydroxymethyl]-3-ethylcyclopentane-1-carbonitrile
PubChem CID79136634
Molecular FormulaC15H17F2NO
Molecular Weight265.30 g/mol
Exact Mass265.13
IUPAC Name1-[(2,4-difluorophenyl)-hydroxymethyl]-3-ethylcyclopentane-1-carbonitrile
SMILESCCC1CCC(C#N)(C(O)c2ccc(F)cc2F)C1
InChIInChI=1S/C15H17F2NO/c1-2-10-5-6-15(8-10,9-18)14(19)12-4-3-11(16)7-13(12)17/h3-4,7,10,14,19H,2,5-6,8H2,1H3
InChIKeyGEWBKSLHKBUFBV-UHFFFAOYSA-N
XLogP3.72
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,4-difluorophenyl)-hydroxymethyl]cyclooctane-1-carbonitrile
CID 80603513
[1-(aminomethyl)-3-ethylcyclohexyl]-(2,4-difluorophenyl)methanol
CID 79138448
3-ethyl-1-[hydroxy(pyridin-4-yl)methyl]cyclopentane-1-carbonitrile
CID 79137293
3-ethyl-1-[hydroxy-(5-methylfuran-2-yl)methyl]cyclopentane-1-carbonitrile
CID 79136468
1-[1-benzothiophen-3-yl(hydroxy)methyl]-3-ethylcyclopentane-1-carbonitrile
CID 79136460
1-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile
CID 114455022
3-ethyl-1-[hydroxy-(2-methoxyphenyl)methyl]cyclohexane-1-carbonitrile
CID 79129266
1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile
CID 79136893
3-ethyl-1-[hydroxy-[3-(methoxymethyl)phenyl]methyl]cyclopentane-1-carbonitrile
CID 79127886
3-ethyl-1-(3-hydroxybutan-2-yl)cyclopentane-1-carbonitrile
CID 130514272
3-ethyl-1-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]cyclopentane-1-carbonitrile
CID 104772068
3-ethyl-1-(2-ethyl-1-hydroxybutyl)cyclopentane-1-carbonitrile
CID 79136524

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)-hydroxymethyl]-3-ethylcyclopentane-1-carbonitrile?
The IUPAC name of 1-[(2,4-difluorophenyl)-hydroxymethyl]-3-ethylcyclopentane-1-carbonitrile (CID 79136634) is 1-[(2,4-difluorophenyl)-hydroxymethyl]-3-ethylcyclopentane-1-carbonitrile.
What is the SMILES notation for 1-[(2,4-difluorophenyl)-hydroxymethyl]-3-ethylcyclopentane-1-carbonitrile?
The canonical SMILES for 1-[(2,4-difluorophenyl)-hydroxymethyl]-3-ethylcyclopentane-1-carbonitrile is CCC1CCC(C#N)(C(O)c2ccc(F)cc2F)C1.
What is the InChIKey of 1-[(2,4-difluorophenyl)-hydroxymethyl]-3-ethylcyclopentane-1-carbonitrile?
The InChIKey is GEWBKSLHKBUFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO/c1-2-10-5-6-15(8-10,9-18)14(19)12-4-3-11(16)7-13(12)17/h3-4,7,10,14,19H,2,5-6,8H2,1H3.
What are the key properties of 1-[(2,4-difluorophenyl)-hydroxymethyl]-3-ethylcyclopentane-1-carbonitrile?
1-[(2,4-difluorophenyl)-hydroxymethyl]-3-ethylcyclopentane-1-carbonitrile has a molecular weight of 265.30 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)-hydroxymethyl]-3-ethylcyclopentane-1-carbonitrile is sourced from PubChem (CID 79136634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).