1-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pentan-2-ol

C12H17F3O — CID 162552810

IUPAC1-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pentan-2-ol
SMILESCCCC(O)CC1=CCCC(C(F)(F)F)=C1
InChIInChI=1S/C12H17F3O/c1-2-4-11(16)8-9-5-3-6-10(7-9)12(13,14)15/h5,7,11,16H,2-4,6,8H2,1H3
InChIKeyMZJMONPGAKQLMB-UHFFFAOYSA-N
MW234.26 g/mol
LogP3.75
Rot. Bonds4

About 1-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pentan-2-ol

1-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pentan-2-ol (PubChem CID 162552810) has the molecular formula C12H17F3O and a molecular weight of 234.26 g/mol. Its IUPAC name is 1-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pentan-2-ol.

Molecular Properties

Compound Name1-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pentan-2-ol
PubChem CID162552810
Molecular FormulaC12H17F3O
Molecular Weight234.26 g/mol
Exact Mass234.12
IUPAC Name1-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pentan-2-ol
SMILESCCCC(O)CC1=CCCC(C(F)(F)F)=C1
InChIInChI=1S/C12H17F3O/c1-2-4-11(16)8-9-5-3-6-10(7-9)12(13,14)15/h5,7,11,16H,2-4,6,8H2,1H3
InChIKeyMZJMONPGAKQLMB-UHFFFAOYSA-N
XLogP3.75
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-1,1-difluoro-6-methylhept-5-en-2-ol
CID 10535014
(2S)-1,1-difluoro-6-methylhept-5-en-2-ol
CID 10535015
(2R)-1,1,1-trifluoro-6-methylhept-5-en-2-ol
CID 10631266
(2S)-1,1,1-trifluoro-6-methylhept-5-en-2-ol
CID 10631267
(2R)-1-(4-fluorocyclohexa-1,5-dien-1-yl)propan-2-ol
CID 67765367
(2R)-1-(3-fluorocyclohexa-1,3-dien-1-yl)propan-2-ol
CID 68311618
1-(3,5-Difluoro-2,4-dimethylcyclohexa-1,5-dien-1-yl)propan-2-ol
CID 70970332
4-(Trifluoromethyl)cyclohex-3-en-1-ol
CID 84021346
(Z,6Z)-10-fluoro-6-prop-2-enylidenedec-7-en-4-ol
CID 89742875
(2S)-1-(4-fluorocyclohexa-1,5-dien-1-yl)pentan-2-ol
CID 89742951
2-(Difluoromethyl)-5-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-ol
CID 118281593
1-(3,5-Difluoro-2-methylcyclohexa-1,5-dien-1-yl)propan-2-ol
CID 118297479

Frequently Asked Questions

What is the IUPAC name of 1-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pentan-2-ol?
The IUPAC name of 1-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pentan-2-ol (CID 162552810) is 1-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pentan-2-ol.
What is the SMILES notation for 1-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pentan-2-ol?
The canonical SMILES for 1-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pentan-2-ol is CCCC(O)CC1=CCCC(C(F)(F)F)=C1.
What is the InChIKey of 1-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pentan-2-ol?
The InChIKey is MZJMONPGAKQLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3O/c1-2-4-11(16)8-9-5-3-6-10(7-9)12(13,14)15/h5,7,11,16H,2-4,6,8H2,1H3.
What are the key properties of 1-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pentan-2-ol?
1-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pentan-2-ol has a molecular weight of 234.26 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pentan-2-ol is sourced from PubChem (CID 162552810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).