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

C13H14F6O2 — CID 103147476

IUPAC4-(2,2,2-trifluoroethoxy)-1-[4-(trifluoromethyl)phenyl]butan-2-ol
SMILESOC(CCOCC(F)(F)F)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F6O2/c14-12(15,16)8-21-6-5-11(20)7-9-1-3-10(4-2-9)13(17,18)19/h1-4,11,20H,5-8H2
InChIKeyBRJPCRGCXXEVPH-UHFFFAOYSA-N
MW316.24 g/mol
LogP3.58
Rot. Bonds6

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

4-(2,2,2-trifluoroethoxy)-1-[4-(trifluoromethyl)phenyl]butan-2-ol (PubChem CID 103147476) has the molecular formula C13H14F6O2 and a molecular weight of 316.24 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethoxy)-1-[4-(trifluoromethyl)phenyl]butan-2-ol.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethoxy)-1-[4-(trifluoromethyl)phenyl]butan-2-ol
PubChem CID103147476
Molecular FormulaC13H14F6O2
Molecular Weight316.24 g/mol
Exact Mass316.09
IUPAC Name4-(2,2,2-trifluoroethoxy)-1-[4-(trifluoromethyl)phenyl]butan-2-ol
SMILESOC(CCOCC(F)(F)F)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F6O2/c14-12(15,16)8-21-6-5-11(20)7-9-1-3-10(4-2-9)13(17,18)19/h1-4,11,20H,5-8H2
InChIKeyBRJPCRGCXXEVPH-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroethoxy)-1-[4-(trifluoromethyl)phenyl]butan-2-ol?
The IUPAC name of 4-(2,2,2-trifluoroethoxy)-1-[4-(trifluoromethyl)phenyl]butan-2-ol (CID 103147476) is 4-(2,2,2-trifluoroethoxy)-1-[4-(trifluoromethyl)phenyl]butan-2-ol.
What is the SMILES notation for 4-(2,2,2-trifluoroethoxy)-1-[4-(trifluoromethyl)phenyl]butan-2-ol?
The canonical SMILES for 4-(2,2,2-trifluoroethoxy)-1-[4-(trifluoromethyl)phenyl]butan-2-ol is OC(CCOCC(F)(F)F)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-(2,2,2-trifluoroethoxy)-1-[4-(trifluoromethyl)phenyl]butan-2-ol?
The InChIKey is BRJPCRGCXXEVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F6O2/c14-12(15,16)8-21-6-5-11(20)7-9-1-3-10(4-2-9)13(17,18)19/h1-4,11,20H,5-8H2.
What are the key properties of 4-(2,2,2-trifluoroethoxy)-1-[4-(trifluoromethyl)phenyl]butan-2-ol?
4-(2,2,2-trifluoroethoxy)-1-[4-(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-[4-(trifluoromethyl)phenyl]butan-2-ol is sourced from PubChem (CID 103147476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).