1-[4-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanol

C13H17F3O2 — CID 113326521

IUPAC1-[4-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanol
SMILESCc1ccc(C(C)O)c(OCCCC(F)(F)F)c1
InChIInChI=1S/C13H17F3O2/c1-9-4-5-11(10(2)17)12(8-9)18-7-3-6-13(14,15)16/h4-5,8,10,17H,3,6-7H2,1-2H3
InChIKeyJKZLDZVUYGKIAP-UHFFFAOYSA-N
MW262.27 g/mol
LogP3.77
Rot. Bonds5

About 1-[4-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanol

1-[4-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanol (PubChem CID 113326521) has the molecular formula C13H17F3O2 and a molecular weight of 262.27 g/mol. Its IUPAC name is 1-[4-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanol.

Molecular Properties

Compound Name1-[4-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanol
PubChem CID113326521
Molecular FormulaC13H17F3O2
Molecular Weight262.27 g/mol
Exact Mass262.12
IUPAC Name1-[4-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanol
SMILESCc1ccc(C(C)O)c(OCCCC(F)(F)F)c1
InChIInChI=1S/C13H17F3O2/c1-9-4-5-11(10(2)17)12(8-9)18-7-3-6-13(14,15)16/h4-5,8,10,17H,3,6-7H2,1-2H3
InChIKeyJKZLDZVUYGKIAP-UHFFFAOYSA-N
XLogP3.77
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 53.77
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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Related Compounds

(1S)-1-[4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]ethanol
CID 78947557
(1R)-1-(2-butoxy-4-methylphenyl)ethanol
CID 63650593
N-ethyl-1-[4-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanamine
CID 115513259
4-[2-(1-hydroxyethyl)-5-methylphenoxy]-2-methylbutan-2-ol
CID 79356014
1-[5-methyl-2-(3,3,3-trifluoropropoxy)phenyl]ethanol
CID 64565484
(1R)-1-(4-methyl-2-propoxyphenyl)ethanol
CID 63650759
(1R)-1-(4-methyl-2-nonoxyphenyl)ethanol
CID 78947128
1-[4-fluoro-2-(3,3,3-trifluoropropoxy)phenyl]ethanol
CID 64566512
6-[2-(1-hydroxyethyl)-5-methylphenoxy]-2,2-dimethylhexanenitrile
CID 106712974
6-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]-2,2-dimethylhexanenitrile
CID 106712976
1-fluoro-4-methyl-2-(4,4,4-trifluorobutoxy)benzene
CID 115518687
5-[2-[(1R)-1-hydroxyethyl]-5-methylphenoxy]pentanenitrile
CID 55246869

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanol?
The IUPAC name of 1-[4-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanol (CID 113326521) is 1-[4-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanol.
What is the SMILES notation for 1-[4-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanol?
The canonical SMILES for 1-[4-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanol is Cc1ccc(C(C)O)c(OCCCC(F)(F)F)c1.
What is the InChIKey of 1-[4-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanol?
The InChIKey is JKZLDZVUYGKIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O2/c1-9-4-5-11(10(2)17)12(8-9)18-7-3-6-13(14,15)16/h4-5,8,10,17H,3,6-7H2,1-2H3.
What are the key properties of 1-[4-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanol?
1-[4-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanol has a molecular weight of 262.27 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanol is sourced from PubChem (CID 113326521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).