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

C16H19F2NO — CID 80603513

IUPAC1-[(2,4-difluorophenyl)-hydroxymethyl]cyclooctane-1-carbonitrile
SMILESN#CC1(C(O)c2ccc(F)cc2F)CCCCCCC1
InChIInChI=1S/C16H19F2NO/c17-12-6-7-13(14(18)10-12)15(20)16(11-19)8-4-2-1-3-5-9-16/h6-7,10,15,20H,1-5,8-9H2
InChIKeyOSMOBKPAXKEQRN-UHFFFAOYSA-N
MW279.33 g/mol
LogP4.25
Rot. Bonds2

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

1-[(2,4-difluorophenyl)-hydroxymethyl]cyclooctane-1-carbonitrile (PubChem CID 80603513) has the molecular formula C16H19F2NO and a molecular weight of 279.33 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)-hydroxymethyl]cyclooctane-1-carbonitrile.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)-hydroxymethyl]cyclooctane-1-carbonitrile
PubChem CID80603513
Molecular FormulaC16H19F2NO
Molecular Weight279.33 g/mol
Exact Mass279.14
IUPAC Name1-[(2,4-difluorophenyl)-hydroxymethyl]cyclooctane-1-carbonitrile
SMILESN#CC1(C(O)c2ccc(F)cc2F)CCCCCCC1
InChIInChI=1S/C16H19F2NO/c17-12-6-7-13(14(18)10-12)15(20)16(11-19)8-4-2-1-3-5-9-16/h6-7,10,15,20H,1-5,8-9H2
InChIKeyOSMOBKPAXKEQRN-UHFFFAOYSA-N
XLogP4.25
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,5-difluorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79132900
1-[(4-chloro-2-fluorophenyl)-hydroxymethyl]cycloheptane-1-carbonitrile
CID 114867052
1-[(2,5-difluorophenyl)-hydroxymethyl]cyclobutane-1-carbonitrile
CID 79132656
1-[(2,4-difluorophenyl)-hydroxymethyl]-3-ethylcyclopentane-1-carbonitrile
CID 79136634
1-[(2,5-dichlorophenyl)-hydroxymethyl]cyclopentane-1-carbonitrile
CID 114076318
1-[(4-fluorophenyl)-hydroxymethyl]cyclobutane-1-carbonitrile
CID 79137499
1-[(2-chlorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79137313
1-[(4-bromo-3-fluorophenyl)-hydroxymethyl]cyclopentane-1-carbonitrile
CID 81440984
1-[(2,4-difluorophenyl)-(methylamino)methyl]cyclopropane-1-carbonitrile
CID 116958028
3-fluoro-4-[(1-fluorocyclohexyl)-hydroxymethyl]benzonitrile
CID 170152009
(2,4-difluorophenyl)-(1-pyrrolidin-1-ylcyclopentyl)methanol
CID 79057689
1-[hydroxy-(2-methylphenyl)methyl]cyclooctane-1-carbonitrile
CID 80603593

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)-hydroxymethyl]cyclooctane-1-carbonitrile?
The IUPAC name of 1-[(2,4-difluorophenyl)-hydroxymethyl]cyclooctane-1-carbonitrile (CID 80603513) is 1-[(2,4-difluorophenyl)-hydroxymethyl]cyclooctane-1-carbonitrile.
What is the SMILES notation for 1-[(2,4-difluorophenyl)-hydroxymethyl]cyclooctane-1-carbonitrile?
The canonical SMILES for 1-[(2,4-difluorophenyl)-hydroxymethyl]cyclooctane-1-carbonitrile is N#CC1(C(O)c2ccc(F)cc2F)CCCCCCC1.
What is the InChIKey of 1-[(2,4-difluorophenyl)-hydroxymethyl]cyclooctane-1-carbonitrile?
The InChIKey is OSMOBKPAXKEQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO/c17-12-6-7-13(14(18)10-12)15(20)16(11-19)8-4-2-1-3-5-9-16/h6-7,10,15,20H,1-5,8-9H2.
What are the key properties of 1-[(2,4-difluorophenyl)-hydroxymethyl]cyclooctane-1-carbonitrile?
1-[(2,4-difluorophenyl)-hydroxymethyl]cyclooctane-1-carbonitrile has a molecular weight of 279.33 g/mol, XLogP of 4.25, 2 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]cyclooctane-1-carbonitrile is sourced from PubChem (CID 80603513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).