4-methyl-1-[3-(trifluoromethyl)phenoxy]pentan-2-ol

C13H17F3O2 — CID 117241710

IUPAC4-methyl-1-[3-(trifluoromethyl)phenoxy]pentan-2-ol
SMILESCC(C)CC(O)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H17F3O2/c1-9(2)6-11(17)8-18-12-5-3-4-10(7-12)13(14,15)16/h3-5,7,9,11,17H,6,8H2,1-2H3
InChIKeyVGJRDXZLTLNFFT-UHFFFAOYSA-N
MW262.27 g/mol
LogP3.49
Rot. Bonds5

About 4-methyl-1-[3-(trifluoromethyl)phenoxy]pentan-2-ol

4-methyl-1-[3-(trifluoromethyl)phenoxy]pentan-2-ol (PubChem CID 117241710) has the molecular formula C13H17F3O2 and a molecular weight of 262.27 g/mol. Its IUPAC name is 4-methyl-1-[3-(trifluoromethyl)phenoxy]pentan-2-ol.

Molecular Properties

Compound Name4-methyl-1-[3-(trifluoromethyl)phenoxy]pentan-2-ol
PubChem CID117241710
Molecular FormulaC13H17F3O2
Molecular Weight262.27 g/mol
Exact Mass262.12
IUPAC Name4-methyl-1-[3-(trifluoromethyl)phenoxy]pentan-2-ol
SMILESCC(C)CC(O)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H17F3O2/c1-9(2)6-11(17)8-18-12-5-3-4-10(7-12)13(14,15)16/h3-5,7,9,11,17H,6,8H2,1-2H3
InChIKeyVGJRDXZLTLNFFT-UHFFFAOYSA-N
XLogP3.49
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 ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-methylsulfonyl-3-[3-(trifluoromethyl)phenoxy]propan-2-ol
CID 110906345
1-(propylamino)-3-[3-(trifluoromethyl)phenoxy]propan-2-ol
CID 43166208
(E,2R)-1-[3-(trifluoromethyl)phenoxy]pent-3-en-2-ol
CID 58289073
1-(4-methylphenyl)-2-[3-(trifluoromethyl)phenoxy]ethanol
CID 117244595
(2S)-2-amino-N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-3-methylbutanamide;hydrochloride
CID 119304985
1-[3-(trifluoromethyl)phenoxy]butan-2-amine
CID 11009853
1-(4-ethoxypiperidin-1-yl)-3-[3-(trifluoromethyl)phenoxy]propan-2-ol
CID 110906834
1-[4-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]ethanone
CID 110906728
1-(3,5-dimethylmorpholin-4-yl)-3-[3-(trifluoromethyl)phenoxy]propan-2-ol
CID 111448372
1-(2,6-dimethylmorpholin-4-yl)-3-[3-(trifluoromethyl)phenoxy]propan-2-ol
CID 59563443
2-amino-N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-2-methylpropanamide;hydrochloride
CID 119304963
1-(pyridin-2-ylamino)-3-[3-(trifluoromethyl)phenoxy]propan-2-ol
CID 133274208

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[3-(trifluoromethyl)phenoxy]pentan-2-ol?
The IUPAC name of 4-methyl-1-[3-(trifluoromethyl)phenoxy]pentan-2-ol (CID 117241710) is 4-methyl-1-[3-(trifluoromethyl)phenoxy]pentan-2-ol.
What is the SMILES notation for 4-methyl-1-[3-(trifluoromethyl)phenoxy]pentan-2-ol?
The canonical SMILES for 4-methyl-1-[3-(trifluoromethyl)phenoxy]pentan-2-ol is CC(C)CC(O)COc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-methyl-1-[3-(trifluoromethyl)phenoxy]pentan-2-ol?
The InChIKey is VGJRDXZLTLNFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O2/c1-9(2)6-11(17)8-18-12-5-3-4-10(7-12)13(14,15)16/h3-5,7,9,11,17H,6,8H2,1-2H3.
What are the key properties of 4-methyl-1-[3-(trifluoromethyl)phenoxy]pentan-2-ol?
4-methyl-1-[3-(trifluoromethyl)phenoxy]pentan-2-ol has a molecular weight of 262.27 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[3-(trifluoromethyl)phenoxy]pentan-2-ol is sourced from PubChem (CID 117241710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).