3-fluoro-4-[(1-fluorocyclohexyl)-hydroxymethyl]benzonitrile

C14H15F2NO — CID 170152009

IUPAC3-fluoro-4-[(1-fluorocyclohexyl)-hydroxymethyl]benzonitrile
SMILESN#Cc1ccc(C(O)C2(F)CCCCC2)c(F)c1
InChIInChI=1S/C14H15F2NO/c15-12-8-10(9-17)4-5-11(12)13(18)14(16)6-2-1-3-7-14/h4-5,8,13,18H,1-3,6-7H2
InChIKeyJLDLSLWDHWRHGF-UHFFFAOYSA-N
MW251.28 g/mol
LogP3.40
Rot. Bonds2

About 3-fluoro-4-[(1-fluorocyclohexyl)-hydroxymethyl]benzonitrile

3-fluoro-4-[(1-fluorocyclohexyl)-hydroxymethyl]benzonitrile (PubChem CID 170152009) has the molecular formula C14H15F2NO and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-fluoro-4-[(1-fluorocyclohexyl)-hydroxymethyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(1-fluorocyclohexyl)-hydroxymethyl]benzonitrile
PubChem CID170152009
Molecular FormulaC14H15F2NO
Molecular Weight251.28 g/mol
Exact Mass251.11
IUPAC Name3-fluoro-4-[(1-fluorocyclohexyl)-hydroxymethyl]benzonitrile
SMILESN#Cc1ccc(C(O)C2(F)CCCCC2)c(F)c1
InChIInChI=1S/C14H15F2NO/c15-12-8-10(9-17)4-5-11(12)13(18)14(16)6-2-1-3-7-14/h4-5,8,13,18H,1-3,6-7H2
InChIKeyJLDLSLWDHWRHGF-UHFFFAOYSA-N
XLogP3.40
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-4-(1-hydroxyethyl)benzonitrile
CID 130733695
1-[(2,4-difluorophenyl)-hydroxymethyl]cyclooctane-1-carbonitrile
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CID 114867052
4-[(1S)-2-chloro-1-hydroxyethyl]-3-fluorobenzonitrile
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4-(1,2-dicyclohexylethyl)-3-fluorobenzonitrile
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4-(4-chloro-1,2-dihydroxybutyl)-3-fluorobenzonitrile
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4-(1-amino-3-hydroxypropyl)-3-fluorobenzonitrile
CID 55298049
1-[(2,5-difluorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79132900
3-fluoro-4-propan-2-ylbenzonitrile;4-propan-2-ylbenzonitrile
CID 166089118
3-fluoro-4-[1-[(3-hydroxythiolan-3-yl)methylamino]ethyl]benzonitrile
CID 110028647
(2-fluoro-4-methoxyphenyl)-(1-methoxycyclopentyl)methanol
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CID 807896

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(1-fluorocyclohexyl)-hydroxymethyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(1-fluorocyclohexyl)-hydroxymethyl]benzonitrile (CID 170152009) is 3-fluoro-4-[(1-fluorocyclohexyl)-hydroxymethyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(1-fluorocyclohexyl)-hydroxymethyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(1-fluorocyclohexyl)-hydroxymethyl]benzonitrile is N#Cc1ccc(C(O)C2(F)CCCCC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(1-fluorocyclohexyl)-hydroxymethyl]benzonitrile?
The InChIKey is JLDLSLWDHWRHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO/c15-12-8-10(9-17)4-5-11(12)13(18)14(16)6-2-1-3-7-14/h4-5,8,13,18H,1-3,6-7H2.
What are the key properties of 3-fluoro-4-[(1-fluorocyclohexyl)-hydroxymethyl]benzonitrile?
3-fluoro-4-[(1-fluorocyclohexyl)-hydroxymethyl]benzonitrile has a molecular weight of 251.28 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(1-fluorocyclohexyl)-hydroxymethyl]benzonitrile is sourced from PubChem (CID 170152009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).