1-[4-methyl-5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]pentan-2-ol

C13H19F3O2 — CID 162552835

IUPAC1-[4-methyl-5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]pentan-2-ol
SMILESCCCC(O)CC1=CCC(C)C(OC(F)(F)F)=C1
InChIInChI=1S/C13H19F3O2/c1-3-4-11(17)7-10-6-5-9(2)12(8-10)18-13(14,15)16/h6,8-9,11,17H,3-5,7H2,1-2H3
InChIKeyVPBRIJCYPHPUHY-UHFFFAOYSA-N
MW264.29 g/mol
LogP3.92
Rot. Bonds5

About 1-[4-methyl-5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]pentan-2-ol

1-[4-methyl-5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]pentan-2-ol (PubChem CID 162552835) has the molecular formula C13H19F3O2 and a molecular weight of 264.29 g/mol. Its IUPAC name is 1-[4-methyl-5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]pentan-2-ol.

Molecular Properties

Compound Name1-[4-methyl-5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]pentan-2-ol
PubChem CID162552835
Molecular FormulaC13H19F3O2
Molecular Weight264.29 g/mol
Exact Mass264.13
IUPAC Name1-[4-methyl-5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]pentan-2-ol
SMILESCCCC(O)CC1=CCC(C)C(OC(F)(F)F)=C1
InChIInChI=1S/C13H19F3O2/c1-3-4-11(17)7-10-6-5-9(2)12(8-10)18-13(14,15)16/h6,8-9,11,17H,3-5,7H2,1-2H3
InChIKeyVPBRIJCYPHPUHY-UHFFFAOYSA-N
XLogP3.92
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,5-Difluoro-2,4-dimethylcyclohexa-1,5-dien-1-yl)propan-2-ol
CID 70970332
2-[(E,2Z)-2-ethylidene-4-(trifluoromethoxy)hex-3-enyl]butane-1,3-diol
CID 145481342
1-[3-(Trifluoromethyl)cyclohexa-1,5-dien-1-yl]propan-2-ol
CID 163793918
(3Z,5E)-3-(2-fluoroethyl)-6-methoxy-5,7-dimethylnona-3,5-dien-1-ol
CID 166671027
1-[4-(2-Ethoxy-1,1-difluoroethyl)cyclohexa-2,4-dien-1-yl]propan-2-ol
CID 153206669
2-[[4-(Trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxymethyl]butan-1-ol
CID 162550543
1-[5-(Trifluoromethyl)cyclohexa-1,5-dien-1-yl]pentan-2-ol
CID 162552810
(2R)-1-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pentan-2-ol
CID 162552818

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]pentan-2-ol?
The IUPAC name of 1-[4-methyl-5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]pentan-2-ol (CID 162552835) is 1-[4-methyl-5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]pentan-2-ol.
What is the SMILES notation for 1-[4-methyl-5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]pentan-2-ol?
The canonical SMILES for 1-[4-methyl-5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]pentan-2-ol is CCCC(O)CC1=CCC(C)C(OC(F)(F)F)=C1.
What is the InChIKey of 1-[4-methyl-5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]pentan-2-ol?
The InChIKey is VPBRIJCYPHPUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3O2/c1-3-4-11(17)7-10-6-5-9(2)12(8-10)18-13(14,15)16/h6,8-9,11,17H,3-5,7H2,1-2H3.
What are the key properties of 1-[4-methyl-5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]pentan-2-ol?
1-[4-methyl-5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]pentan-2-ol has a molecular weight of 264.29 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]pentan-2-ol is sourced from PubChem (CID 162552835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).