1,3,5-tris(trifluoromethyl)cyclohexa-2,4-dien-1-ol

C9H5F9O — CID 139716648

IUPAC1,3,5-tris(trifluoromethyl)cyclohexa-2,4-dien-1-ol
SMILESOC1(C(F)(F)F)C=C(C(F)(F)F)C=C(C(F)(F)F)C1
InChIInChI=1S/C9H5F9O/c10-7(11,12)4-1-5(8(13,14)15)3-6(19,2-4)9(16,17)18/h1-2,19H,3H2
InChIKeySDIOPDABXLPNMN-UHFFFAOYSA-N
MW300.12 g/mol
LogP3.66
Rot. Bonds

About 1,3,5-tris(trifluoromethyl)cyclohexa-2,4-dien-1-ol

1,3,5-tris(trifluoromethyl)cyclohexa-2,4-dien-1-ol (PubChem CID 139716648) has the molecular formula C9H5F9O and a molecular weight of 300.12 g/mol. Its IUPAC name is 1,3,5-tris(trifluoromethyl)cyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name1,3,5-tris(trifluoromethyl)cyclohexa-2,4-dien-1-ol
PubChem CID139716648
Molecular FormulaC9H5F9O
Molecular Weight300.12 g/mol
Exact Mass300.02
IUPAC Name1,3,5-tris(trifluoromethyl)cyclohexa-2,4-dien-1-ol
SMILESOC1(C(F)(F)F)C=C(C(F)(F)F)C=C(C(F)(F)F)C1
InChIInChI=1S/C9H5F9O/c10-7(11,12)4-1-5(8(13,14)15)3-6(19,2-4)9(16,17)18/h1-2,19H,3H2
InChIKeySDIOPDABXLPNMN-UHFFFAOYSA-N
XLogP3.66
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.12
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris(trifluoromethyl)cyclohexa-2,4-dien-1-ol?
The IUPAC name of 1,3,5-tris(trifluoromethyl)cyclohexa-2,4-dien-1-ol (CID 139716648) is 1,3,5-tris(trifluoromethyl)cyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 1,3,5-tris(trifluoromethyl)cyclohexa-2,4-dien-1-ol?
The canonical SMILES for 1,3,5-tris(trifluoromethyl)cyclohexa-2,4-dien-1-ol is OC1(C(F)(F)F)C=C(C(F)(F)F)C=C(C(F)(F)F)C1.
What is the InChIKey of 1,3,5-tris(trifluoromethyl)cyclohexa-2,4-dien-1-ol?
The InChIKey is SDIOPDABXLPNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F9O/c10-7(11,12)4-1-5(8(13,14)15)3-6(19,2-4)9(16,17)18/h1-2,19H,3H2.
What are the key properties of 1,3,5-tris(trifluoromethyl)cyclohexa-2,4-dien-1-ol?
1,3,5-tris(trifluoromethyl)cyclohexa-2,4-dien-1-ol has a molecular weight of 300.12 g/mol, XLogP of 3.66, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(trifluoromethyl)cyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 139716648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).