(2S)-4-[3,5-bis(trifluoromethyl)phenoxy]-2-methylbutan-1-ol

C13H14F6O2 — CID 154721443

IUPAC(2S)-4-[3,5-bis(trifluoromethyl)phenoxy]-2-methylbutan-1-ol
SMILESC[C@H](CO)CCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H14F6O2/c1-8(7-20)2-3-21-11-5-9(12(14,15)16)4-10(6-11)13(17,18)19/h4-6,8,20H,2-3,7H2,1H3/t8-/m0/s1
InChIKeyYRRHNOFOINCDAK-QMMMGPOBSA-N
MW316.24 g/mol
LogP4.12
Rot. Bonds5

About (2S)-4-[3,5-bis(trifluoromethyl)phenoxy]-2-methylbutan-1-ol

(2S)-4-[3,5-bis(trifluoromethyl)phenoxy]-2-methylbutan-1-ol (PubChem CID 154721443) has the molecular formula C13H14F6O2 and a molecular weight of 316.24 g/mol. Its IUPAC name is (2S)-4-[3,5-bis(trifluoromethyl)phenoxy]-2-methylbutan-1-ol.

Molecular Properties

Compound Name(2S)-4-[3,5-bis(trifluoromethyl)phenoxy]-2-methylbutan-1-ol
PubChem CID154721443
Molecular FormulaC13H14F6O2
Molecular Weight316.24 g/mol
Exact Mass316.09
IUPAC Name(2S)-4-[3,5-bis(trifluoromethyl)phenoxy]-2-methylbutan-1-ol
SMILESC[C@H](CO)CCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H14F6O2/c1-8(7-20)2-3-21-11-5-9(12(14,15)16)4-10(6-11)13(17,18)19/h4-6,8,20H,2-3,7H2,1H3/t8-/m0/s1
InChIKeyYRRHNOFOINCDAK-QMMMGPOBSA-N
XLogP4.12
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-4-[3,5-bis(trifluoromethyl)phenoxy]-2-methylbutan-1-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3,5-bis(trifluoromethyl)phenoxy]-2-methylbutan-1-ol?
The IUPAC name of (2S)-4-[3,5-bis(trifluoromethyl)phenoxy]-2-methylbutan-1-ol (CID 154721443) is (2S)-4-[3,5-bis(trifluoromethyl)phenoxy]-2-methylbutan-1-ol.
What is the SMILES notation for (2S)-4-[3,5-bis(trifluoromethyl)phenoxy]-2-methylbutan-1-ol?
The canonical SMILES for (2S)-4-[3,5-bis(trifluoromethyl)phenoxy]-2-methylbutan-1-ol is C[C@H](CO)CCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2S)-4-[3,5-bis(trifluoromethyl)phenoxy]-2-methylbutan-1-ol?
The InChIKey is YRRHNOFOINCDAK-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H14F6O2/c1-8(7-20)2-3-21-11-5-9(12(14,15)16)4-10(6-11)13(17,18)19/h4-6,8,20H,2-3,7H2,1H3/t8-/m0/s1.
What are the key properties of (2S)-4-[3,5-bis(trifluoromethyl)phenoxy]-2-methylbutan-1-ol?
(2S)-4-[3,5-bis(trifluoromethyl)phenoxy]-2-methylbutan-1-ol has a molecular weight of 316.24 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[3,5-bis(trifluoromethyl)phenoxy]-2-methylbutan-1-ol is sourced from PubChem (CID 154721443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).