2-methyl-2-(trifluoromethyl)butane-1,1-diol

C6H11F3O2 — CID 162587850

IUPAC2-methyl-2-(trifluoromethyl)butane-1,1-diol
SMILESCCC(C)(C(O)O)C(F)(F)F
InChIInChI=1S/C6H11F3O2/c1-3-5(2,4(10)11)6(7,8)9/h4,10-11H,3H2,1-2H3
InChIKeyKQKNJWRJFRVWJF-UHFFFAOYSA-N
MW172.15 g/mol
LogP1.28
Rot. Bonds2

About 2-methyl-2-(trifluoromethyl)butane-1,1-diol

2-methyl-2-(trifluoromethyl)butane-1,1-diol (PubChem CID 162587850) has the molecular formula C6H11F3O2 and a molecular weight of 172.15 g/mol. Its IUPAC name is 2-methyl-2-(trifluoromethyl)butane-1,1-diol.

Molecular Properties

Compound Name2-methyl-2-(trifluoromethyl)butane-1,1-diol
PubChem CID162587850
Molecular FormulaC6H11F3O2
Molecular Weight172.15 g/mol
Exact Mass172.07
IUPAC Name2-methyl-2-(trifluoromethyl)butane-1,1-diol
SMILESCCC(C)(C(O)O)C(F)(F)F
InChIInChI=1S/C6H11F3O2/c1-3-5(2,4(10)11)6(7,8)9/h4,10-11H,3H2,1-2H3
InChIKeyKQKNJWRJFRVWJF-UHFFFAOYSA-N
XLogP1.28
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.15
LogP ≤ 51.28
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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Related Compounds

2-ethyl-2,3,3-trimethylpentane-1,1-diol
CID 139918681
2,3-dimethyl-3-(trifluoromethyl)pentane
CID 129215911
2-ethyl-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2,3,3-trimethylbutan-1-ol
CID 149237308
ethane;2-fluoro-2-methylbutane
CID 143329956
2,3-dimethyl-2-(trifluoromethyl)butan-1-ol
CID 134604983
1,1,1,2,3-pentafluoro-2,3-dimethylpentane
CID 88907559
(1,1,1-trifluoro-2-methylbutan-2-yl)cyclopropane
CID 174327179
N-[2-methyl-2-(trifluoromethyl)butylidene]hydroxylamine
CID 170051513
3,5-diethyl-3,4-dimethyl-4-(trifluoromethyl)heptane
CID 166589252
4-ethyl-1,1,1-trifluoro-5,5-dimethylheptane-2,2-diol
CID 123178182
2,4-diethyl-3,3-difluoro-2,4-dimethylpentane-1,5-diol
CID 137410444
3-ethyl-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol
CID 137421832

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(trifluoromethyl)butane-1,1-diol?
The IUPAC name of 2-methyl-2-(trifluoromethyl)butane-1,1-diol (CID 162587850) is 2-methyl-2-(trifluoromethyl)butane-1,1-diol.
What is the SMILES notation for 2-methyl-2-(trifluoromethyl)butane-1,1-diol?
The canonical SMILES for 2-methyl-2-(trifluoromethyl)butane-1,1-diol is CCC(C)(C(O)O)C(F)(F)F.
What is the InChIKey of 2-methyl-2-(trifluoromethyl)butane-1,1-diol?
The InChIKey is KQKNJWRJFRVWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3O2/c1-3-5(2,4(10)11)6(7,8)9/h4,10-11H,3H2,1-2H3.
What are the key properties of 2-methyl-2-(trifluoromethyl)butane-1,1-diol?
2-methyl-2-(trifluoromethyl)butane-1,1-diol has a molecular weight of 172.15 g/mol, XLogP of 1.28, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(trifluoromethyl)butane-1,1-diol is sourced from PubChem (CID 162587850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).