1-[(2,5-difluorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile

C14H15F2NO — CID 79132900

IUPAC1-[(2,5-difluorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
SMILESN#CC1(C(O)c2cc(F)ccc2F)CCCCC1
InChIInChI=1S/C14H15F2NO/c15-10-4-5-12(16)11(8-10)13(18)14(9-17)6-2-1-3-7-14/h4-5,8,13,18H,1-3,6-7H2
InChIKeyWNDPAVBAHFQRPM-UHFFFAOYSA-N
MW251.28 g/mol
LogP3.47
Rot. Bonds2

About 1-[(2,5-difluorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile

1-[(2,5-difluorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile (PubChem CID 79132900) has the molecular formula C14H15F2NO and a molecular weight of 251.28 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
PubChem CID79132900
Molecular FormulaC14H15F2NO
Molecular Weight251.28 g/mol
Exact Mass251.11
IUPAC Name1-[(2,5-difluorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
SMILESN#CC1(C(O)c2cc(F)ccc2F)CCCCC1
InChIInChI=1S/C14H15F2NO/c15-10-4-5-12(16)11(8-10)13(18)14(9-17)6-2-1-3-7-14/h4-5,8,13,18H,1-3,6-7H2
InChIKeyWNDPAVBAHFQRPM-UHFFFAOYSA-N
XLogP3.47
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 ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,5-difluorophenyl)-hydroxymethyl]cyclobutane-1-carbonitrile
CID 79132656
1-[(2,4-difluorophenyl)-hydroxymethyl]cyclooctane-1-carbonitrile
CID 80603513
1-[(4-chloro-2-fluorophenyl)-hydroxymethyl]cycloheptane-1-carbonitrile
CID 114867052
1-[(2,5-dichlorophenyl)-hydroxymethyl]cyclopentane-1-carbonitrile
CID 114076318
1-[amino-(2,5-difluorophenyl)methyl]cyclopropane-1-carbonitrile
CID 116942939
(2,5-difluorophenyl)-(1-methoxycycloheptyl)methanol
CID 116756000
1-[(4-fluorophenyl)-hydroxymethyl]cyclobutane-1-carbonitrile
CID 79137499
1-[(2-chlorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79137313
1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]cyclopentane-1-carbonitrile
CID 79137164
1-[hydroxy-(2-methylphenyl)methyl]cyclooctane-1-carbonitrile
CID 80603593
1-[(4-bromo-3-fluorophenyl)-hydroxymethyl]cyclopentane-1-carbonitrile
CID 81440984
(2,5-difluorophenyl)-(2-methylthiolan-2-yl)methanol
CID 105094902

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile?
The IUPAC name of 1-[(2,5-difluorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile (CID 79132900) is 1-[(2,5-difluorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(2,5-difluorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(2,5-difluorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile is N#CC1(C(O)c2cc(F)ccc2F)CCCCC1.
What is the InChIKey of 1-[(2,5-difluorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile?
The InChIKey is WNDPAVBAHFQRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO/c15-10-4-5-12(16)11(8-10)13(18)14(9-17)6-2-1-3-7-14/h4-5,8,13,18H,1-3,6-7H2.
What are the key properties of 1-[(2,5-difluorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile?
1-[(2,5-difluorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile has a molecular weight of 251.28 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 79132900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).