[4-(trifluoromethyl)cyclohexyl]methanediol

C8H13F3O2 — CID 131574173

IUPAC[4-(trifluoromethyl)cyclohexyl]methanediol
SMILESOC(O)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C8H13F3O2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h5-7,12-13H,1-4H2
InChIKeyWIVBGJOFSRIIOK-UHFFFAOYSA-N
MW198.18 g/mol
LogP1.67
Rot. Bonds1

About [4-(trifluoromethyl)cyclohexyl]methanediol

[4-(trifluoromethyl)cyclohexyl]methanediol (PubChem CID 131574173) has the molecular formula C8H13F3O2 and a molecular weight of 198.18 g/mol. Its IUPAC name is [4-(trifluoromethyl)cyclohexyl]methanediol.

Molecular Properties

Compound Name[4-(trifluoromethyl)cyclohexyl]methanediol
PubChem CID131574173
Molecular FormulaC8H13F3O2
Molecular Weight198.18 g/mol
Exact Mass198.09
IUPAC Name[4-(trifluoromethyl)cyclohexyl]methanediol
SMILESOC(O)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C8H13F3O2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h5-7,12-13H,1-4H2
InChIKeyWIVBGJOFSRIIOK-UHFFFAOYSA-N
XLogP1.67
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)cyclohexyl]methanediol?
The IUPAC name of [4-(trifluoromethyl)cyclohexyl]methanediol (CID 131574173) is [4-(trifluoromethyl)cyclohexyl]methanediol.
What is the SMILES notation for [4-(trifluoromethyl)cyclohexyl]methanediol?
The canonical SMILES for [4-(trifluoromethyl)cyclohexyl]methanediol is OC(O)C1CCC(C(F)(F)F)CC1.
What is the InChIKey of [4-(trifluoromethyl)cyclohexyl]methanediol?
The InChIKey is WIVBGJOFSRIIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h5-7,12-13H,1-4H2.
What are the key properties of [4-(trifluoromethyl)cyclohexyl]methanediol?
[4-(trifluoromethyl)cyclohexyl]methanediol has a molecular weight of 198.18 g/mol, XLogP of 1.67, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)cyclohexyl]methanediol is sourced from PubChem (CID 131574173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).