2,2,2-trifluoro-1-[3-methyl-4-(2-methylpropoxy)phenyl]ethanone

C13H15F3O2 — CID 91656792

IUPAC2,2,2-trifluoro-1-[3-methyl-4-(2-methylpropoxy)phenyl]ethanone
SMILESCc1cc(C(=O)C(F)(F)F)ccc1OCC(C)C
InChIInChI=1S/C13H15F3O2/c1-8(2)7-18-11-5-4-10(6-9(11)3)12(17)13(14,15)16/h4-6,8H,7H2,1-3H3
InChIKeyVWQUXKDCGADIJB-UHFFFAOYSA-N
MW260.25 g/mol
LogP3.77
Rot. Bonds4

About 2,2,2-trifluoro-1-[3-methyl-4-(2-methylpropoxy)phenyl]ethanone

2,2,2-trifluoro-1-[3-methyl-4-(2-methylpropoxy)phenyl]ethanone (PubChem CID 91656792) has the molecular formula C13H15F3O2 and a molecular weight of 260.25 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-methyl-4-(2-methylpropoxy)phenyl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[3-methyl-4-(2-methylpropoxy)phenyl]ethanone
PubChem CID91656792
Molecular FormulaC13H15F3O2
Molecular Weight260.25 g/mol
Exact Mass260.10
IUPAC Name2,2,2-trifluoro-1-[3-methyl-4-(2-methylpropoxy)phenyl]ethanone
SMILESCc1cc(C(=O)C(F)(F)F)ccc1OCC(C)C
InChIInChI=1S/C13H15F3O2/c1-8(2)7-18-11-5-4-10(6-9(11)3)12(17)13(14,15)16/h4-6,8H,7H2,1-3H3
InChIKeyVWQUXKDCGADIJB-UHFFFAOYSA-N
XLogP3.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,2,2-trifluoro-1-(3-methyl-4-propan-2-yloxyphenyl)ethanone
CID 82295021
1-(4-butoxy-3-methylphenyl)-2,2,2-trifluoroethanone
CID 91656292
4-[3-methyl-4-(2-methylpropoxy)phenyl]-4-oxobutanoic acid
CID 82051476
4-chloro-1-[3-methyl-4-(2-methylpropoxy)phenyl]butan-1-one
CID 82051503
1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethanone
CID 2758493
2-(4-ethylpiperazin-1-yl)-1-[3-methyl-4-(2-methylpropoxy)phenyl]ethanone
CID 93192549
methyl 4-(2-methylpropoxy)-3-(trifluoromethyl)benzoate
CID 169061075
1-[3-methyl-4-(2-methylpropoxy)phenyl]-2-morpholin-4-ylethanone
CID 82051495
4-(2,3-dihydroxypropoxy)-3-methylbenzoic acid
CID 107673437
N-[5-acetyl-2-(2-methylpropoxy)phenyl]-2,2,2-trifluoroacetamide
CID 82156457
4-methyl-3-(2-methylpropoxy)benzohydrazide
CID 163359289
4-bromo-2-methyl-1-(2-methylpropoxy)benzene
CID 63529292

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[3-methyl-4-(2-methylpropoxy)phenyl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[3-methyl-4-(2-methylpropoxy)phenyl]ethanone (CID 91656792) is 2,2,2-trifluoro-1-[3-methyl-4-(2-methylpropoxy)phenyl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[3-methyl-4-(2-methylpropoxy)phenyl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[3-methyl-4-(2-methylpropoxy)phenyl]ethanone is Cc1cc(C(=O)C(F)(F)F)ccc1OCC(C)C.
What is the InChIKey of 2,2,2-trifluoro-1-[3-methyl-4-(2-methylpropoxy)phenyl]ethanone?
The InChIKey is VWQUXKDCGADIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O2/c1-8(2)7-18-11-5-4-10(6-9(11)3)12(17)13(14,15)16/h4-6,8H,7H2,1-3H3.
What are the key properties of 2,2,2-trifluoro-1-[3-methyl-4-(2-methylpropoxy)phenyl]ethanone?
2,2,2-trifluoro-1-[3-methyl-4-(2-methylpropoxy)phenyl]ethanone has a molecular weight of 260.25 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[3-methyl-4-(2-methylpropoxy)phenyl]ethanone is sourced from PubChem (CID 91656792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).