1-hexan-2-yl-3-(trifluoromethoxy)benzene

C13H17F3O — CID 123947966

IUPAC1-hexan-2-yl-3-(trifluoromethoxy)benzene
SMILESCCCCC(C)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H17F3O/c1-3-4-6-10(2)11-7-5-8-12(9-11)17-13(14,15)16/h5,7-10H,3-4,6H2,1-2H3
InChIKeyFHFOTYGSUQBRQL-UHFFFAOYSA-N
MW246.27 g/mol
LogP4.88
Rot. Bonds5

About 1-hexan-2-yl-3-(trifluoromethoxy)benzene

1-hexan-2-yl-3-(trifluoromethoxy)benzene (PubChem CID 123947966) has the molecular formula C13H17F3O and a molecular weight of 246.27 g/mol. Its IUPAC name is 1-hexan-2-yl-3-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-hexan-2-yl-3-(trifluoromethoxy)benzene
PubChem CID123947966
Molecular FormulaC13H17F3O
Molecular Weight246.27 g/mol
Exact Mass246.12
IUPAC Name1-hexan-2-yl-3-(trifluoromethoxy)benzene
SMILESCCCCC(C)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H17F3O/c1-3-4-6-10(2)11-7-5-8-12(9-11)17-13(14,15)16/h5,7-10H,3-4,6H2,1-2H3
InChIKeyFHFOTYGSUQBRQL-UHFFFAOYSA-N
XLogP4.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1S)-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine;hydrochloride
CID 171229785
N-ethyl-3-[3-(trifluoromethoxy)phenyl]butan-1-amine
CID 81018899
1-[3-(trifluoromethoxy)phenyl]nonan-1-amine
CID 115854116
N-ethyl-1-[3-(trifluoromethoxy)phenyl]hexan-1-amine
CID 115854010
N-ethyl-1-[3-(trifluoromethoxy)phenyl]heptan-1-amine
CID 115854011
3-methyl-1-[3-(trifluoromethoxy)phenyl]hexan-1-ol
CID 107105020
(1S)-2-methyl-1-[3-(trifluoromethoxy)phenyl]butan-1-amine
CID 171229811
1-[(1R)-1-[3-(trifluoromethoxy)phenyl]pentyl]piperazine;dihydrochloride
CID 171308077
1-[(1S)-1-[3-(trifluoromethoxy)phenyl]pentyl]piperazine;dihydrochloride
CID 171309375
(1S)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine
CID 94895047
4-ethoxy-1-[3-(trifluoromethoxy)phenyl]butan-1-ol
CID 105096658
4-ethoxy-1-[3-(trifluoromethoxy)phenyl]butan-1-amine
CID 105145885

Frequently Asked Questions

What is the IUPAC name of 1-hexan-2-yl-3-(trifluoromethoxy)benzene?
The IUPAC name of 1-hexan-2-yl-3-(trifluoromethoxy)benzene (CID 123947966) is 1-hexan-2-yl-3-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-hexan-2-yl-3-(trifluoromethoxy)benzene?
The canonical SMILES for 1-hexan-2-yl-3-(trifluoromethoxy)benzene is CCCCC(C)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 1-hexan-2-yl-3-(trifluoromethoxy)benzene?
The InChIKey is FHFOTYGSUQBRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O/c1-3-4-6-10(2)11-7-5-8-12(9-11)17-13(14,15)16/h5,7-10H,3-4,6H2,1-2H3.
What are the key properties of 1-hexan-2-yl-3-(trifluoromethoxy)benzene?
1-hexan-2-yl-3-(trifluoromethoxy)benzene has a molecular weight of 246.27 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexan-2-yl-3-(trifluoromethoxy)benzene is sourced from PubChem (CID 123947966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).