(3-hydroxycyclohexyl) 3,3,3-trifluoro-2,2-dimethylpropanoate

C11H17F3O3 — CID 59602439

IUPAC(3-hydroxycyclohexyl) 3,3,3-trifluoro-2,2-dimethylpropanoate
SMILESCC(C)(C(=O)OC1CCCC(O)C1)C(F)(F)F
InChIInChI=1S/C11H17F3O3/c1-10(2,11(12,13)14)9(16)17-8-5-3-4-7(15)6-8/h7-8,15H,3-6H2,1-2H3
InChIKeyCBOHUYWATMQBER-UHFFFAOYSA-N
MW254.25 g/mol
LogP2.42
Rot. Bonds2

About (3-hydroxycyclohexyl) 3,3,3-trifluoro-2,2-dimethylpropanoate

(3-hydroxycyclohexyl) 3,3,3-trifluoro-2,2-dimethylpropanoate (PubChem CID 59602439) has the molecular formula C11H17F3O3 and a molecular weight of 254.25 g/mol. Its IUPAC name is (3-hydroxycyclohexyl) 3,3,3-trifluoro-2,2-dimethylpropanoate.

Molecular Properties

Compound Name(3-hydroxycyclohexyl) 3,3,3-trifluoro-2,2-dimethylpropanoate
PubChem CID59602439
Molecular FormulaC11H17F3O3
Molecular Weight254.25 g/mol
Exact Mass254.11
IUPAC Name(3-hydroxycyclohexyl) 3,3,3-trifluoro-2,2-dimethylpropanoate
SMILESCC(C)(C(=O)OC1CCCC(O)C1)C(F)(F)F
InChIInChI=1S/C11H17F3O3/c1-10(2,11(12,13)14)9(16)17-8-5-3-4-7(15)6-8/h7-8,15H,3-6H2,1-2H3
InChIKeyCBOHUYWATMQBER-UHFFFAOYSA-N
XLogP2.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-hydroxycyclohexyl) 3,3,3-trifluoro-2-methyl-2-(trioxidanylsulfanyl)propanoate
CID 89115496
oxolan-2-yl 3,3,3-trifluoro-2,2-dimethylpropanoate
CID 90142707
[(1S,3S)-3-hydroxycyclohexyl] methanesulfonate
CID 88644147
tert-butyl 2-[(1R,3S)-3-hydroxycyclohexyl]oxyacetate
CID 58280201
cis-(1R,3S)-3-[(1S,3R)-3-hydroxycyclohexyl]oxycyclohexan-1-ol
CID 69296873
(3-methylcyclohexyl) 2-methyl-2-(methylamino)propanoate
CID 62821410
cycloheptyl 2-methyl-2-(trifluoromethyl)butanoate
CID 59422991
cis-(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-ol
CID 14172793
cyclohexyl 2,2,3,3,4-pentamethylpentanoate
CID 149014759
(3,4-dimethylcyclohexyl) 3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanoate
CID 71672693
(3-methylcyclohexyl) 3-amino-2,2-dimethylpropanoate
CID 115428214
3-cyclopropyloxycyclohexan-1-ol
CID 171660382

Frequently Asked Questions

What is the IUPAC name of (3-hydroxycyclohexyl) 3,3,3-trifluoro-2,2-dimethylpropanoate?
The IUPAC name of (3-hydroxycyclohexyl) 3,3,3-trifluoro-2,2-dimethylpropanoate (CID 59602439) is (3-hydroxycyclohexyl) 3,3,3-trifluoro-2,2-dimethylpropanoate.
What is the SMILES notation for (3-hydroxycyclohexyl) 3,3,3-trifluoro-2,2-dimethylpropanoate?
The canonical SMILES for (3-hydroxycyclohexyl) 3,3,3-trifluoro-2,2-dimethylpropanoate is CC(C)(C(=O)OC1CCCC(O)C1)C(F)(F)F.
What is the InChIKey of (3-hydroxycyclohexyl) 3,3,3-trifluoro-2,2-dimethylpropanoate?
The InChIKey is CBOHUYWATMQBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O3/c1-10(2,11(12,13)14)9(16)17-8-5-3-4-7(15)6-8/h7-8,15H,3-6H2,1-2H3.
What are the key properties of (3-hydroxycyclohexyl) 3,3,3-trifluoro-2,2-dimethylpropanoate?
(3-hydroxycyclohexyl) 3,3,3-trifluoro-2,2-dimethylpropanoate has a molecular weight of 254.25 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxycyclohexyl) 3,3,3-trifluoro-2,2-dimethylpropanoate is sourced from PubChem (CID 59602439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).