3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]butan-1-ol

C13H17F3O — CID 63890426

IUPAC3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]butan-1-ol
SMILESCC(C)(C)CC(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H17F3O/c1-12(2,3)8-11(17)9-5-4-6-10(7-9)13(14,15)16/h4-7,11,17H,8H2,1-3H3
InChIKeyWTJOXCTWUCQJSE-UHFFFAOYSA-N
MW246.27 g/mol
LogP4.18
Rot. Bonds2

About 3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]butan-1-ol

3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]butan-1-ol (PubChem CID 63890426) has the molecular formula C13H17F3O and a molecular weight of 246.27 g/mol. Its IUPAC name is 3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]butan-1-ol.

Molecular Properties

Compound Name3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]butan-1-ol
PubChem CID63890426
Molecular FormulaC13H17F3O
Molecular Weight246.27 g/mol
Exact Mass246.12
IUPAC Name3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]butan-1-ol
SMILESCC(C)(C)CC(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H17F3O/c1-12(2,3)8-11(17)9-5-4-6-10(7-9)13(14,15)16/h4-7,11,17H,8H2,1-3H3
InChIKeyWTJOXCTWUCQJSE-UHFFFAOYSA-N
XLogP4.18
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 ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-methylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethanol
CID 62791843
2-amino-1-[3-(trifluoromethyl)phenyl]ethanol
CID 30514
2-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 60981029
3-amino-1-[3-(trifluoromethyl)phenyl]pentan-1-ol
CID 81463154
2-(propan-2-ylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 60903667
2-[methyl(propyl)amino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 48542193
2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylbutan-1-ol
CID 64548724
2-(diethylamino)-2-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 79053452
2-propyl-1-[3-(trifluoromethyl)phenyl]pentan-1-ol
CID 115792392
4-[3-(trifluoromethyl)phenyl]pentan-2-ol
CID 64718997
3-bromo-1-[3-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171860229
1-(2-chlorophenyl)propan-1-ol;ethane;1-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 169139181

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]butan-1-ol?
The IUPAC name of 3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]butan-1-ol (CID 63890426) is 3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]butan-1-ol.
What is the SMILES notation for 3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]butan-1-ol?
The canonical SMILES for 3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]butan-1-ol is CC(C)(C)CC(O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]butan-1-ol?
The InChIKey is WTJOXCTWUCQJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O/c1-12(2,3)8-11(17)9-5-4-6-10(7-9)13(14,15)16/h4-7,11,17H,8H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]butan-1-ol?
3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]butan-1-ol has a molecular weight of 246.27 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]butan-1-ol is sourced from PubChem (CID 63890426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).