1-(4-methylcyclohexyl)-4-(2,2,2-trifluoroethoxy)butan-1-ol

C13H23F3O2 — CID 55095523

IUPAC1-(4-methylcyclohexyl)-4-(2,2,2-trifluoroethoxy)butan-1-ol
SMILESCC1CCC(C(O)CCCOCC(F)(F)F)CC1
InChIInChI=1S/C13H23F3O2/c1-10-4-6-11(7-5-10)12(17)3-2-8-18-9-13(14,15)16/h10-12,17H,2-9H2,1H3
InChIKeyQWCFSIYUKTVISU-UHFFFAOYSA-N
MW268.32 g/mol
LogP3.53
Rot. Bonds6

About 1-(4-methylcyclohexyl)-4-(2,2,2-trifluoroethoxy)butan-1-ol

1-(4-methylcyclohexyl)-4-(2,2,2-trifluoroethoxy)butan-1-ol (PubChem CID 55095523) has the molecular formula C13H23F3O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 1-(4-methylcyclohexyl)-4-(2,2,2-trifluoroethoxy)butan-1-ol.

Molecular Properties

Compound Name1-(4-methylcyclohexyl)-4-(2,2,2-trifluoroethoxy)butan-1-ol
PubChem CID55095523
Molecular FormulaC13H23F3O2
Molecular Weight268.32 g/mol
Exact Mass268.17
IUPAC Name1-(4-methylcyclohexyl)-4-(2,2,2-trifluoroethoxy)butan-1-ol
SMILESCC1CCC(C(O)CCCOCC(F)(F)F)CC1
InChIInChI=1S/C13H23F3O2/c1-10-4-6-11(7-5-10)12(17)3-2-8-18-9-13(14,15)16/h10-12,17H,2-9H2,1H3
InChIKeyQWCFSIYUKTVISU-UHFFFAOYSA-N
XLogP3.53
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,5R)-5-methyl-2-[(2S)-4,4,4-trifluorobutan-2-yl]cyclohexan-1-ol
CID 134838492
trans-(1R,5R)-2-(4,4-difluorobutan-2-yl)-5-methylcyclohexan-1-ol
CID 166444348
(2R)-6-ethyl-1,1,1-trifluorooctan-2-ol
CID 18396354
6-Ethyl-1,1,1-trifluorooctan-2-ol
CID 19598551
2-[4-[2-(2-Butan-2-yloxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 20743875
2-[4-(2-Butan-2-yloxy-1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 21020792
(1S)-1-(4,4-difluorocyclohexyl)-2-methylpropan-1-ol
CID 57580303
(1R)-1-(4,4-difluorocyclohexyl)-2-methylpropan-1-ol
CID 57580352
2-(3,3,3-Trifluoro-2-hydroxy-2-methylpropyl)cyclohexan-1-ol
CID 57641542
[4-(5,5-Difluorohexyl)cyclohexyl]methanol
CID 58329769
1-[4-(Trifluoromethyl)cyclohexyl]ethanol
CID 58413445
4-Cyclohexyl-4-ethoxy-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol
CID 59602147

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylcyclohexyl)-4-(2,2,2-trifluoroethoxy)butan-1-ol?
The IUPAC name of 1-(4-methylcyclohexyl)-4-(2,2,2-trifluoroethoxy)butan-1-ol (CID 55095523) is 1-(4-methylcyclohexyl)-4-(2,2,2-trifluoroethoxy)butan-1-ol.
What is the SMILES notation for 1-(4-methylcyclohexyl)-4-(2,2,2-trifluoroethoxy)butan-1-ol?
The canonical SMILES for 1-(4-methylcyclohexyl)-4-(2,2,2-trifluoroethoxy)butan-1-ol is CC1CCC(C(O)CCCOCC(F)(F)F)CC1.
What is the InChIKey of 1-(4-methylcyclohexyl)-4-(2,2,2-trifluoroethoxy)butan-1-ol?
The InChIKey is QWCFSIYUKTVISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3O2/c1-10-4-6-11(7-5-10)12(17)3-2-8-18-9-13(14,15)16/h10-12,17H,2-9H2,1H3.
What are the key properties of 1-(4-methylcyclohexyl)-4-(2,2,2-trifluoroethoxy)butan-1-ol?
1-(4-methylcyclohexyl)-4-(2,2,2-trifluoroethoxy)butan-1-ol has a molecular weight of 268.32 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylcyclohexyl)-4-(2,2,2-trifluoroethoxy)butan-1-ol is sourced from PubChem (CID 55095523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).