(3S)-5-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pentane-1,3-diol

C12H17F3O2 — CID 130467339

IUPAC(3S)-5-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pentane-1,3-diol
SMILESOCC[C@@H](O)CCC1=CC(C(F)(F)F)=CCC1
InChIInChI=1S/C12H17F3O2/c13-12(14,15)10-3-1-2-9(8-10)4-5-11(17)6-7-16/h3,8,11,16-17H,1-2,4-7H2/t11-/m0/s1
InChIKeyRUPCHRJOJPNEFL-NSHDSACASA-N
MW250.26 g/mol
LogP2.72
Rot. Bonds5

About (3S)-5-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pentane-1,3-diol

(3S)-5-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pentane-1,3-diol (PubChem CID 130467339) has the molecular formula C12H17F3O2 and a molecular weight of 250.26 g/mol. Its IUPAC name is (3S)-5-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pentane-1,3-diol.

Molecular Properties

Compound Name(3S)-5-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pentane-1,3-diol
PubChem CID130467339
Molecular FormulaC12H17F3O2
Molecular Weight250.26 g/mol
Exact Mass250.12
IUPAC Name(3S)-5-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pentane-1,3-diol
SMILESOCC[C@@H](O)CCC1=CC(C(F)(F)F)=CCC1
InChIInChI=1S/C12H17F3O2/c13-12(14,15)10-3-1-2-9(8-10)4-5-11(17)6-7-16/h3,8,11,16-17H,1-2,4-7H2/t11-/m0/s1
InChIKeyRUPCHRJOJPNEFL-NSHDSACASA-N
XLogP2.72
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(Cyclohexen-1-yl)-2,2,2-trifluoroethanol
CID 62078057
1,1,1,2,2,3,3,4,4,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,28-Hexacosafluorooctacosa-11,13-diene-6,19-diol
CID 88655034
[4-(Cyclohexen-1-yl)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methanol
CID 89733532
(6Z,7E)-6-ethylidene-7-(trifluoromethyl)deca-7,9-dien-4-ol
CID 143267807
(7Z,8E)-7-ethylidene-9-(trifluoromethyl)undeca-8,10-dien-5-ol
CID 143267835
2-(1-Hydroxyethyl)-5-(trifluoromethyl)cyclohexa-2,4-dien-1-ol
CID 144054691
(9Z,11Z)-9-ethenyl-1,1,1,2,2,3,3-heptafluorotrideca-9,11-dien-4-ol
CID 145487541
3-[5-Fluoro-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propan-1-ol
CID 153645142
(3Z)-7-methylidene-6-(trifluoromethyl)cyclonona-3,5-dien-1-ol
CID 173630150
(2R)-3-(cyclohexen-1-yl)-1,1,1-trifluoropropan-2-ol
CID 11008796
1,1,1-Trifluoro-3-(6-methylidenecyclohexen-1-yl)propan-2-ol
CID 11745796
1-(Cyclohexen-1-yl)-3,3,3-trifluoropropan-1-ol
CID 62079269

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pentane-1,3-diol?
The IUPAC name of (3S)-5-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pentane-1,3-diol (CID 130467339) is (3S)-5-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pentane-1,3-diol.
What is the SMILES notation for (3S)-5-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pentane-1,3-diol?
The canonical SMILES for (3S)-5-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pentane-1,3-diol is OCC[C@@H](O)CCC1=CC(C(F)(F)F)=CCC1.
What is the InChIKey of (3S)-5-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pentane-1,3-diol?
The InChIKey is RUPCHRJOJPNEFL-NSHDSACASA-N. The full InChI is InChI=1S/C12H17F3O2/c13-12(14,15)10-3-1-2-9(8-10)4-5-11(17)6-7-16/h3,8,11,16-17H,1-2,4-7H2/t11-/m0/s1.
What are the key properties of (3S)-5-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pentane-1,3-diol?
(3S)-5-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pentane-1,3-diol has a molecular weight of 250.26 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pentane-1,3-diol is sourced from PubChem (CID 130467339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).