(2R)-3-(4-tert-butylphenyl)-1,1,1-trifluoropropan-2-ol

C13H17F3O — CID 94905405

IUPAC(2R)-3-(4-tert-butylphenyl)-1,1,1-trifluoropropan-2-ol
SMILESCC(C)(C)c1ccc(C[C@@H](O)C(F)(F)F)cc1
InChIInChI=1S/C13H17F3O/c1-12(2,3)10-6-4-9(5-7-10)8-11(17)13(14,15)16/h4-7,11,17H,8H2,1-3H3/t11-/m1/s1
InChIKeySZDOUWRVRUCKFK-LLVKDONJSA-N
MW246.27 g/mol
LogP3.45
Rot. Bonds2

About (2R)-3-(4-tert-butylphenyl)-1,1,1-trifluoropropan-2-ol

(2R)-3-(4-tert-butylphenyl)-1,1,1-trifluoropropan-2-ol (PubChem CID 94905405) has the molecular formula C13H17F3O and a molecular weight of 246.27 g/mol. Its IUPAC name is (2R)-3-(4-tert-butylphenyl)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2R)-3-(4-tert-butylphenyl)-1,1,1-trifluoropropan-2-ol
PubChem CID94905405
Molecular FormulaC13H17F3O
Molecular Weight246.27 g/mol
Exact Mass246.12
IUPAC Name(2R)-3-(4-tert-butylphenyl)-1,1,1-trifluoropropan-2-ol
SMILESCC(C)(C)c1ccc(C[C@@H](O)C(F)(F)F)cc1
InChIInChI=1S/C13H17F3O/c1-12(2,3)10-6-4-9(5-7-10)8-11(17)13(14,15)16/h4-7,11,17H,8H2,1-3H3/t11-/m1/s1
InChIKeySZDOUWRVRUCKFK-LLVKDONJSA-N
XLogP3.45
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(4-bromophenyl)-1,1,1-trifluoropropan-2-ol
CID 25146473
(2S)-3-(4-chlorophenyl)-1,1,1-trifluoropropan-2-ol
CID 94905407
1-(4-tert-butylphenyl)-5,5,5-trifluoropentan-2-ol
CID 79952878
(2S)-1,1,1-trifluoro-3-pyridin-4-ylpropan-2-ol
CID 96823406
3-methyl-1-[4-(trifluoromethyl)phenyl]pentane-2,3-diol
CID 103448650
5-(4-tert-butylphenyl)-4-methylpentan-2-ol
CID 64719679
1-(4-tert-butylphenyl)-3-(4-chlorophenyl)propan-2-ol
CID 63410107
2-(4-tert-butylphenyl)-1-cyclopropylethanol
CID 62608769
3-(4-tert-butylphenyl)-2-hydroxypropanamide
CID 69343223
3-(4-fluorophenyl)-3-methyl-1-(4-methylphenyl)butan-2-ol
CID 64769125
3-ethyl-3-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-2-ol
CID 116752705
4-(4-tert-butylphenyl)-3-hydroxybutanenitrile
CID 82079041

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-tert-butylphenyl)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2R)-3-(4-tert-butylphenyl)-1,1,1-trifluoropropan-2-ol (CID 94905405) is (2R)-3-(4-tert-butylphenyl)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2R)-3-(4-tert-butylphenyl)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2R)-3-(4-tert-butylphenyl)-1,1,1-trifluoropropan-2-ol is CC(C)(C)c1ccc(C[C@@H](O)C(F)(F)F)cc1.
What is the InChIKey of (2R)-3-(4-tert-butylphenyl)-1,1,1-trifluoropropan-2-ol?
The InChIKey is SZDOUWRVRUCKFK-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17F3O/c1-12(2,3)10-6-4-9(5-7-10)8-11(17)13(14,15)16/h4-7,11,17H,8H2,1-3H3/t11-/m1/s1.
What are the key properties of (2R)-3-(4-tert-butylphenyl)-1,1,1-trifluoropropan-2-ol?
(2R)-3-(4-tert-butylphenyl)-1,1,1-trifluoropropan-2-ol has a molecular weight of 246.27 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-tert-butylphenyl)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 94905405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).