(4,4-difluorocyclohexyl)methanol;1-(4-methoxypiperidin-1-yl)butan-1-one

C17H31F2NO3 — CID 164604512

IUPAC(4,4-difluorocyclohexyl)methanol;1-(4-methoxypiperidin-1-yl)butan-1-one
SMILESCCCC(=O)N1CCC(OC)CC1.OCC1CCC(F)(F)CC1
InChIInChI=1S/C10H19NO2.C7H12F2O/c1-3-4-10(12)11-7-5-9(13-2)6-8-11;8-7(9)3-1-6(5-10)2-4-7/h9H,3-8H2,1-2H3;6,10H,1-5H2
InChIKeyXWLUPQKUPUZMCT-UHFFFAOYSA-N
MW335.44 g/mol
LogP3.23
Rot. Bonds4

About (4,4-difluorocyclohexyl)methanol;1-(4-methoxypiperidin-1-yl)butan-1-one

(4,4-difluorocyclohexyl)methanol;1-(4-methoxypiperidin-1-yl)butan-1-one (PubChem CID 164604512) has the molecular formula C17H31F2NO3 and a molecular weight of 335.44 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl)methanol;1-(4-methoxypiperidin-1-yl)butan-1-one.

Molecular Properties

Compound Name(4,4-difluorocyclohexyl)methanol;1-(4-methoxypiperidin-1-yl)butan-1-one
PubChem CID164604512
Molecular FormulaC17H31F2NO3
Molecular Weight335.44 g/mol
Exact Mass335.23
IUPAC Name(4,4-difluorocyclohexyl)methanol;1-(4-methoxypiperidin-1-yl)butan-1-one
SMILESCCCC(=O)N1CCC(OC)CC1.OCC1CCC(F)(F)CC1
InChIInChI=1S/C10H19NO2.C7H12F2O/c1-3-4-10(12)11-7-5-9(13-2)6-8-11;8-7(9)3-1-6(5-10)2-4-7/h9H,3-8H2,1-2H3;6,10H,1-5H2
InChIKeyXWLUPQKUPUZMCT-UHFFFAOYSA-N
XLogP3.23
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4,4,4-trifluoro-1-(10-hydroxy-7-azaspiro[4.5]decan-7-yl)-2-methylbutan-1-one
CID 150081014
1,1-Difluoro-4-(methoxymethyl)cyclohexane;1-(4-hydroxypiperidin-1-yl)butan-1-one
CID 164604398
(4,4-Difluorocyclohexyl)methanol;1-[4-(hydroxymethyl)piperidin-1-yl]butan-1-one
CID 164604891
4,4,4-Trifluoro-1-[2-(2-hydroxycyclohexyl)piperidin-1-yl]butan-1-one
CID 79536546
3,3,3-Trifluoro-1-[2-(2-hydroxycyclohexyl)piperidin-1-yl]propan-1-one
CID 79552716
(4,4-Difluorocyclohexyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 81932215
(4,4-Difluorocyclohexyl)-(4-hydroxypiperidin-1-yl)methanone
CID 81932354
(4,4-Difluorocyclohexyl)-[2-(2-hydroxypropyl)piperidin-1-yl]methanone
CID 81932648
(4,4-Difluorocyclohexyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 103859881
2-(4-Methoxycyclohexyl)-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]ethanone
CID 109871535
1-[4-Hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-(4-methoxycyclohexyl)ethanone
CID 109884506
(2,6-Dimethyloxan-4-yl)-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methanone
CID 109937742

Frequently Asked Questions

What is the IUPAC name of (4,4-difluorocyclohexyl)methanol;1-(4-methoxypiperidin-1-yl)butan-1-one?
The IUPAC name of (4,4-difluorocyclohexyl)methanol;1-(4-methoxypiperidin-1-yl)butan-1-one (CID 164604512) is (4,4-difluorocyclohexyl)methanol;1-(4-methoxypiperidin-1-yl)butan-1-one.
What is the SMILES notation for (4,4-difluorocyclohexyl)methanol;1-(4-methoxypiperidin-1-yl)butan-1-one?
The canonical SMILES for (4,4-difluorocyclohexyl)methanol;1-(4-methoxypiperidin-1-yl)butan-1-one is CCCC(=O)N1CCC(OC)CC1.OCC1CCC(F)(F)CC1.
What is the InChIKey of (4,4-difluorocyclohexyl)methanol;1-(4-methoxypiperidin-1-yl)butan-1-one?
The InChIKey is XWLUPQKUPUZMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2.C7H12F2O/c1-3-4-10(12)11-7-5-9(13-2)6-8-11;8-7(9)3-1-6(5-10)2-4-7/h9H,3-8H2,1-2H3;6,10H,1-5H2.
What are the key properties of (4,4-difluorocyclohexyl)methanol;1-(4-methoxypiperidin-1-yl)butan-1-one?
(4,4-difluorocyclohexyl)methanol;1-(4-methoxypiperidin-1-yl)butan-1-one has a molecular weight of 335.44 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluorocyclohexyl)methanol;1-(4-methoxypiperidin-1-yl)butan-1-one is sourced from PubChem (CID 164604512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).