1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methylpropylamino)ethanol

C13H17F4NO — CID 115351272

IUPAC1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methylpropylamino)ethanol
SMILESCC(C)CNCC(O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H17F4NO/c1-8(2)6-18-7-12(19)9-3-10(13(15,16)17)5-11(14)4-9/h3-5,8,12,18-19H,6-7H2,1-2H3
InChIKeyOVRWIZNDWTYBTH-UHFFFAOYSA-N
MW279.28 g/mol
LogP3.12
Rot. Bonds5

About 1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methylpropylamino)ethanol

1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methylpropylamino)ethanol (PubChem CID 115351272) has the molecular formula C13H17F4NO and a molecular weight of 279.28 g/mol. Its IUPAC name is 1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methylpropylamino)ethanol.

Molecular Properties

Compound Name1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methylpropylamino)ethanol
PubChem CID115351272
Molecular FormulaC13H17F4NO
Molecular Weight279.28 g/mol
Exact Mass279.12
IUPAC Name1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methylpropylamino)ethanol
SMILESCC(C)CNCC(O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H17F4NO/c1-8(2)6-18-7-12(19)9-3-10(13(15,16)17)5-11(14)4-9/h3-5,8,12,18-19H,6-7H2,1-2H3
InChIKeyOVRWIZNDWTYBTH-UHFFFAOYSA-N
XLogP3.12
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]propan-1-ol
CID 97294480
(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diol
CID 175586599
(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butan-1-ol
CID 97294441
(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butan-1-ol
CID 97294442
1-(3-fluorophenyl)-2-(2-methylpropylamino)ethanol
CID 60904161
1-(4-fluorophenyl)-2-(2-methylpropylamino)ethanol
CID 54594094
(1R,2R)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]propan-2-ol
CID 131320049
1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylsulfonylpropan-1-ol
CID 115351041
(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylethanamine
CID 118492024
2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-thiophen-3-ylethanol
CID 103823528
1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanamine
CID 18543066
2-cyclopentyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanol
CID 115351165

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methylpropylamino)ethanol?
The IUPAC name of 1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methylpropylamino)ethanol (CID 115351272) is 1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methylpropylamino)ethanol.
What is the SMILES notation for 1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methylpropylamino)ethanol?
The canonical SMILES for 1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methylpropylamino)ethanol is CC(C)CNCC(O)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methylpropylamino)ethanol?
The InChIKey is OVRWIZNDWTYBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F4NO/c1-8(2)6-18-7-12(19)9-3-10(13(15,16)17)5-11(14)4-9/h3-5,8,12,18-19H,6-7H2,1-2H3.
What are the key properties of 1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methylpropylamino)ethanol?
1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methylpropylamino)ethanol has a molecular weight of 279.28 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methylpropylamino)ethanol is sourced from PubChem (CID 115351272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).