1-(1-methoxy-3-methylbutan-2-yl)-4-(trifluoromethyl)benzene

C13H17F3O — CID 177016674

IUPAC1-(1-methoxy-3-methylbutan-2-yl)-4-(trifluoromethyl)benzene
SMILESCOCC(c1ccc(C(F)(F)F)cc1)C(C)C
InChIInChI=1S/C13H17F3O/c1-9(2)12(8-17-3)10-4-6-11(7-5-10)13(14,15)16/h4-7,9,12H,8H2,1-3H3
InChIKeyRSONNCOVKYRTAD-UHFFFAOYSA-N
MW246.27 g/mol
LogP4.09
Rot. Bonds4

About 1-(1-methoxy-3-methylbutan-2-yl)-4-(trifluoromethyl)benzene

1-(1-methoxy-3-methylbutan-2-yl)-4-(trifluoromethyl)benzene (PubChem CID 177016674) has the molecular formula C13H17F3O and a molecular weight of 246.27 g/mol. Its IUPAC name is 1-(1-methoxy-3-methylbutan-2-yl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(1-methoxy-3-methylbutan-2-yl)-4-(trifluoromethyl)benzene
PubChem CID177016674
Molecular FormulaC13H17F3O
Molecular Weight246.27 g/mol
Exact Mass246.12
IUPAC Name1-(1-methoxy-3-methylbutan-2-yl)-4-(trifluoromethyl)benzene
SMILESCOCC(c1ccc(C(F)(F)F)cc1)C(C)C
InChIInChI=1S/C13H17F3O/c1-9(2)12(8-17-3)10-4-6-11(7-5-10)13(14,15)16/h4-7,9,12H,8H2,1-3H3
InChIKeyRSONNCOVKYRTAD-UHFFFAOYSA-N
XLogP4.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2,5-dimethylhexan-3-yl)-4-(trifluoromethyl)benzene
CID 144748476
3-methoxy-2-[4-(trifluoromethyl)phenyl]propan-1-amine
CID 117245008
1-[(2S)-3,3-dimethylbutan-2-yl]-4-(trifluoromethyl)benzene
CID 134170918
N,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentan-1-amine
CID 112509139
3-methoxy-1-[4-(trifluoromethyl)phenyl]propan-1-amine
CID 62790379
1-[(1S)-1-methoxyethyl]-4-(trifluoromethyl)benzene
CID 71379545
1-[(2R)-3-methylbutan-2-yl]-4-(trifluoromethyl)benzene
CID 70880900
4-methoxy-1-[4-(trifluoromethyl)phenyl]butan-1-ol
CID 65091791
[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl] hydrogen sulfite
CID 59113926
1-[(2S,3S)-3-methylpentan-2-yl]-4-(trifluoromethyl)benzene
CID 162611871
2-bromo-2-[4-(trifluoromethyl)phenyl]acetaldehyde;methoxyethane
CID 145052147
2-(3-methylbutan-2-yloxy)-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 107523851

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxy-3-methylbutan-2-yl)-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(1-methoxy-3-methylbutan-2-yl)-4-(trifluoromethyl)benzene (CID 177016674) is 1-(1-methoxy-3-methylbutan-2-yl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(1-methoxy-3-methylbutan-2-yl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(1-methoxy-3-methylbutan-2-yl)-4-(trifluoromethyl)benzene is COCC(c1ccc(C(F)(F)F)cc1)C(C)C.
What is the InChIKey of 1-(1-methoxy-3-methylbutan-2-yl)-4-(trifluoromethyl)benzene?
The InChIKey is RSONNCOVKYRTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O/c1-9(2)12(8-17-3)10-4-6-11(7-5-10)13(14,15)16/h4-7,9,12H,8H2,1-3H3.
What are the key properties of 1-(1-methoxy-3-methylbutan-2-yl)-4-(trifluoromethyl)benzene?
1-(1-methoxy-3-methylbutan-2-yl)-4-(trifluoromethyl)benzene has a molecular weight of 246.27 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxy-3-methylbutan-2-yl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 177016674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).