(1S)-1-[4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]ethanol

C13H17F3O3 — CID 78947557

IUPAC(1S)-1-[4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]ethanol
SMILESCc1ccc([C@H](C)O)c(OCCOCC(F)(F)F)c1
InChIInChI=1S/C13H17F3O3/c1-9-3-4-11(10(2)17)12(7-9)19-6-5-18-8-13(14,15)16/h3-4,7,10,17H,5-6,8H2,1-2H3/t10-/m0/s1
InChIKeyNQKZYPRWPDFCRU-JTQLQIEISA-N
MW278.27 g/mol
LogP3.01
Rot. Bonds6

About (1S)-1-[4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]ethanol

(1S)-1-[4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]ethanol (PubChem CID 78947557) has the molecular formula C13H17F3O3 and a molecular weight of 278.27 g/mol. Its IUPAC name is (1S)-1-[4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]ethanol
PubChem CID78947557
Molecular FormulaC13H17F3O3
Molecular Weight278.27 g/mol
Exact Mass278.11
IUPAC Name(1S)-1-[4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]ethanol
SMILESCc1ccc([C@H](C)O)c(OCCOCC(F)(F)F)c1
InChIInChI=1S/C13H17F3O3/c1-9-3-4-11(10(2)17)12(7-9)19-6-5-18-8-13(14,15)16/h3-4,7,10,17H,5-6,8H2,1-2H3/t10-/m0/s1
InChIKeyNQKZYPRWPDFCRU-JTQLQIEISA-N
XLogP3.01
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S)-1-[4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]ethanol 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

(1S)-1-[2-[2-(2-methoxyethoxy)ethoxy]-4-methylphenyl]ethanol
CID 78962768
1-[4-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanol
CID 113326521
(1R)-1-[4-methyl-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanamine
CID 63639457
1-[4-bromo-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanol
CID 102948521
(1R)-1-(4-methyl-2-propoxyphenyl)ethanol
CID 63650759
2-chloro-4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 121390824
(1R)-1-(2-butoxy-4-methylphenyl)ethanol
CID 63650593
4-[2-(1-hydroxyethyl)-5-methylphenoxy]-2-methylbutan-2-ol
CID 79356014
1-[2-fluoro-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]ethanol
CID 107719630
(1R)-1-[3-methoxy-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]ethanol
CID 63364673
1-[2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanol
CID 61491136
(1R)-1-(4-methyl-2-nonoxyphenyl)ethanol
CID 78947128

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]ethanol?
The IUPAC name of (1S)-1-[4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]ethanol (CID 78947557) is (1S)-1-[4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]ethanol.
What is the SMILES notation for (1S)-1-[4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]ethanol?
The canonical SMILES for (1S)-1-[4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]ethanol is Cc1ccc([C@H](C)O)c(OCCOCC(F)(F)F)c1.
What is the InChIKey of (1S)-1-[4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]ethanol?
The InChIKey is NQKZYPRWPDFCRU-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17F3O3/c1-9-3-4-11(10(2)17)12(7-9)19-6-5-18-8-13(14,15)16/h3-4,7,10,17H,5-6,8H2,1-2H3/t10-/m0/s1.
What are the key properties of (1S)-1-[4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]ethanol?
(1S)-1-[4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]ethanol has a molecular weight of 278.27 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]ethanol is sourced from PubChem (CID 78947557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).