2,2,2-trifluoro-1-(3-methyl-4-propan-2-yloxyphenyl)ethanone

C12H13F3O2 — CID 82295021

IUPAC2,2,2-trifluoro-1-(3-methyl-4-propan-2-yloxyphenyl)ethanone
SMILESCc1cc(C(=O)C(F)(F)F)ccc1OC(C)C
InChIInChI=1S/C12H13F3O2/c1-7(2)17-10-5-4-9(6-8(10)3)11(16)12(13,14)15/h4-7H,1-3H3
InChIKeyZFUUKRQPNDXAKL-UHFFFAOYSA-N
MW246.23 g/mol
LogP3.53
Rot. Bonds3

About 2,2,2-trifluoro-1-(3-methyl-4-propan-2-yloxyphenyl)ethanone

2,2,2-trifluoro-1-(3-methyl-4-propan-2-yloxyphenyl)ethanone (PubChem CID 82295021) has the molecular formula C12H13F3O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(3-methyl-4-propan-2-yloxyphenyl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(3-methyl-4-propan-2-yloxyphenyl)ethanone
PubChem CID82295021
Molecular FormulaC12H13F3O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Name2,2,2-trifluoro-1-(3-methyl-4-propan-2-yloxyphenyl)ethanone
SMILESCc1cc(C(=O)C(F)(F)F)ccc1OC(C)C
InChIInChI=1S/C12H13F3O2/c1-7(2)17-10-5-4-9(6-8(10)3)11(16)12(13,14)15/h4-7H,1-3H3
InChIKeyZFUUKRQPNDXAKL-UHFFFAOYSA-N
XLogP3.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,2,2-trifluoro-1-[3-methyl-4-(2-methylpropoxy)phenyl]ethanone
CID 91656792
1-(3-methyl-4-propan-2-yloxyphenyl)propan-1-one
CID 82051543
methyl 3-methyl-4-propan-2-yloxybenzoate
CID 58439062
1-(3-methyl-4-propan-2-yloxyphenyl)butan-1-one
CID 82051544
2-methyl-1-(3-methyl-4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 82285504
2,2,2-trifluoro-1-(4-propan-2-yloxyphenyl)ethanone
CID 62961699
1-(4-butoxy-3-methylphenyl)-2,2,2-trifluoroethanone
CID 91656292
(1-methylcyclopropyl)-(3-methyl-4-propan-2-yloxyphenyl)methanone
CID 82289722
N,N-diethyl-3-methyl-4-propan-2-yloxybenzamide
CID 110762336
methyl 3-(3-methyl-4-propan-2-yloxyphenyl)-3-oxopropanoate
CID 95461156
1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethanone
CID 2758493
ethyl 2,2-difluoro-2-(3-methyl-4-propan-2-yloxyphenyl)acetate
CID 118647066

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(3-methyl-4-propan-2-yloxyphenyl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(3-methyl-4-propan-2-yloxyphenyl)ethanone (CID 82295021) is 2,2,2-trifluoro-1-(3-methyl-4-propan-2-yloxyphenyl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(3-methyl-4-propan-2-yloxyphenyl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(3-methyl-4-propan-2-yloxyphenyl)ethanone is Cc1cc(C(=O)C(F)(F)F)ccc1OC(C)C.
What is the InChIKey of 2,2,2-trifluoro-1-(3-methyl-4-propan-2-yloxyphenyl)ethanone?
The InChIKey is ZFUUKRQPNDXAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2/c1-7(2)17-10-5-4-9(6-8(10)3)11(16)12(13,14)15/h4-7H,1-3H3.
What are the key properties of 2,2,2-trifluoro-1-(3-methyl-4-propan-2-yloxyphenyl)ethanone?
2,2,2-trifluoro-1-(3-methyl-4-propan-2-yloxyphenyl)ethanone has a molecular weight of 246.23 g/mol, XLogP of 3.53, 3 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-propan-2-yloxyphenyl)ethanone is sourced from PubChem (CID 82295021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).