4-(2,2,2-trifluoroethoxy)-1-[3-(trifluoromethyl)phenyl]butan-2-ol

C13H14F6O2 — CID 103147587

IUPAC4-(2,2,2-trifluoroethoxy)-1-[3-(trifluoromethyl)phenyl]butan-2-ol
SMILESOC(CCOCC(F)(F)F)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H14F6O2/c14-12(15,16)8-21-5-4-11(20)7-9-2-1-3-10(6-9)13(17,18)19/h1-3,6,11,20H,4-5,7-8H2
InChIKeyDSOXPQNDWBTSAD-UHFFFAOYSA-N
MW316.24 g/mol
LogP3.58
Rot. Bonds6

About 4-(2,2,2-trifluoroethoxy)-1-[3-(trifluoromethyl)phenyl]butan-2-ol

4-(2,2,2-trifluoroethoxy)-1-[3-(trifluoromethyl)phenyl]butan-2-ol (PubChem CID 103147587) has the molecular formula C13H14F6O2 and a molecular weight of 316.24 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethoxy)-1-[3-(trifluoromethyl)phenyl]butan-2-ol.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethoxy)-1-[3-(trifluoromethyl)phenyl]butan-2-ol
PubChem CID103147587
Molecular FormulaC13H14F6O2
Molecular Weight316.24 g/mol
Exact Mass316.09
IUPAC Name4-(2,2,2-trifluoroethoxy)-1-[3-(trifluoromethyl)phenyl]butan-2-ol
SMILESOC(CCOCC(F)(F)F)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H14F6O2/c14-12(15,16)8-21-5-4-11(20)7-9-2-1-3-10(6-9)13(17,18)19/h1-3,6,11,20H,4-5,7-8H2
InChIKeyDSOXPQNDWBTSAD-UHFFFAOYSA-N
XLogP3.58
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(2,2,2-trifluoroethoxy)-1-[3-(trifluoromethyl)phenyl]butan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2,2,2-trifluoroethoxy)-1-[4-(trifluoromethyl)phenyl]butan-2-ol
CID 103147476
(2R)-1-chloro-3-[3-(trifluoromethyl)phenyl]propan-2-ol
CID 58689696
1-[3-(trifluoromethyl)phenyl]heptan-2-ol
CID 65149247
1-[3-(trifluoromethyl)phenyl]octan-2-ol
CID 65149077
1-(2,2,2-trifluoroethoxy)-3-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 103214868
1-(4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]propan-2-ol
CID 62607876
3-methoxy-1-[3-(trifluoromethyl)phenyl]butan-2-ol
CID 79617375
1-(2-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-ol
CID 55095136
2-[(3-fluorophenyl)methyl]-4-(2,2,2-trifluoroethoxy)butanoic acid
CID 61490337
[3-(trifluoromethyl)phenyl]methylsilyloxymethanediol
CID 162541895
[4-(2,2-difluoroethoxy)-1-[3-(trifluoromethyl)phenyl]butan-2-yl]hydrazine
CID 103151932
3-methyl-1-[3-(trifluoromethyl)phenyl]hexan-2-ol
CID 65149566

Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroethoxy)-1-[3-(trifluoromethyl)phenyl]butan-2-ol?
The IUPAC name of 4-(2,2,2-trifluoroethoxy)-1-[3-(trifluoromethyl)phenyl]butan-2-ol (CID 103147587) is 4-(2,2,2-trifluoroethoxy)-1-[3-(trifluoromethyl)phenyl]butan-2-ol.
What is the SMILES notation for 4-(2,2,2-trifluoroethoxy)-1-[3-(trifluoromethyl)phenyl]butan-2-ol?
The canonical SMILES for 4-(2,2,2-trifluoroethoxy)-1-[3-(trifluoromethyl)phenyl]butan-2-ol is OC(CCOCC(F)(F)F)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-(2,2,2-trifluoroethoxy)-1-[3-(trifluoromethyl)phenyl]butan-2-ol?
The InChIKey is DSOXPQNDWBTSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F6O2/c14-12(15,16)8-21-5-4-11(20)7-9-2-1-3-10(6-9)13(17,18)19/h1-3,6,11,20H,4-5,7-8H2.
What are the key properties of 4-(2,2,2-trifluoroethoxy)-1-[3-(trifluoromethyl)phenyl]butan-2-ol?
4-(2,2,2-trifluoroethoxy)-1-[3-(trifluoromethyl)phenyl]butan-2-ol has a molecular weight of 316.24 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethoxy)-1-[3-(trifluoromethyl)phenyl]butan-2-ol is sourced from PubChem (CID 103147587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).