[4-methyl-3-(trifluoromethyl)cyclohexyl]-propoxymethanol

C12H21F3O2 — CID 123426731

IUPAC[4-methyl-3-(trifluoromethyl)cyclohexyl]-propoxymethanol
SMILESCCCOC(O)C1CCC(C)C(C(F)(F)F)C1
InChIInChI=1S/C12H21F3O2/c1-3-6-17-11(16)9-5-4-8(2)10(7-9)12(13,14)15/h8-11,16H,3-7H2,1-2H3
InChIKeyKAPORVSLFDWDKY-UHFFFAOYSA-N
MW254.29 g/mol
LogP3.35
Rot. Bonds4

About [4-methyl-3-(trifluoromethyl)cyclohexyl]-propoxymethanol

[4-methyl-3-(trifluoromethyl)cyclohexyl]-propoxymethanol (PubChem CID 123426731) has the molecular formula C12H21F3O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is [4-methyl-3-(trifluoromethyl)cyclohexyl]-propoxymethanol.

Molecular Properties

Compound Name[4-methyl-3-(trifluoromethyl)cyclohexyl]-propoxymethanol
PubChem CID123426731
Molecular FormulaC12H21F3O2
Molecular Weight254.29 g/mol
Exact Mass254.15
IUPAC Name[4-methyl-3-(trifluoromethyl)cyclohexyl]-propoxymethanol
SMILESCCCOC(O)C1CCC(C)C(C(F)(F)F)C1
InChIInChI=1S/C12H21F3O2/c1-3-6-17-11(16)9-5-4-8(2)10(7-9)12(13,14)15/h8-11,16H,3-7H2,1-2H3
InChIKeyKAPORVSLFDWDKY-UHFFFAOYSA-N
XLogP3.35
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 53.35
H-Bond Donors ≤ 51
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-methyl-3-(trifluoromethyl)cyclohexyl]-propoxymethanol?
The IUPAC name of [4-methyl-3-(trifluoromethyl)cyclohexyl]-propoxymethanol (CID 123426731) is [4-methyl-3-(trifluoromethyl)cyclohexyl]-propoxymethanol.
What is the SMILES notation for [4-methyl-3-(trifluoromethyl)cyclohexyl]-propoxymethanol?
The canonical SMILES for [4-methyl-3-(trifluoromethyl)cyclohexyl]-propoxymethanol is CCCOC(O)C1CCC(C)C(C(F)(F)F)C1.
What is the InChIKey of [4-methyl-3-(trifluoromethyl)cyclohexyl]-propoxymethanol?
The InChIKey is KAPORVSLFDWDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3O2/c1-3-6-17-11(16)9-5-4-8(2)10(7-9)12(13,14)15/h8-11,16H,3-7H2,1-2H3.
What are the key properties of [4-methyl-3-(trifluoromethyl)cyclohexyl]-propoxymethanol?
[4-methyl-3-(trifluoromethyl)cyclohexyl]-propoxymethanol has a molecular weight of 254.29 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-3-(trifluoromethyl)cyclohexyl]-propoxymethanol is sourced from PubChem (CID 123426731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).