methyl 3,4,4,4-tetrafluoro-3-(2-methylphenyl)butanoate

C12H12F4O2 — CID 146013735

IUPACmethyl 3,4,4,4-tetrafluoro-3-(2-methylphenyl)butanoate
SMILESCOC(=O)CC(F)(c1ccccc1C)C(F)(F)F
InChIInChI=1S/C12H12F4O2/c1-8-5-3-4-6-9(8)11(13,12(14,15)16)7-10(17)18-2/h3-6H,7H2,1-2H3
InChIKeyMCBLONKNXFHUQM-UHFFFAOYSA-N
MW264.22 g/mol
LogP3.29
Rot. Bonds3

About methyl 3,4,4,4-tetrafluoro-3-(2-methylphenyl)butanoate

methyl 3,4,4,4-tetrafluoro-3-(2-methylphenyl)butanoate (PubChem CID 146013735) has the molecular formula C12H12F4O2 and a molecular weight of 264.22 g/mol. Its IUPAC name is methyl 3,4,4,4-tetrafluoro-3-(2-methylphenyl)butanoate.

Molecular Properties

Compound Namemethyl 3,4,4,4-tetrafluoro-3-(2-methylphenyl)butanoate
PubChem CID146013735
Molecular FormulaC12H12F4O2
Molecular Weight264.22 g/mol
Exact Mass264.08
IUPAC Namemethyl 3,4,4,4-tetrafluoro-3-(2-methylphenyl)butanoate
SMILESCOC(=O)CC(F)(c1ccccc1C)C(F)(F)F
InChIInChI=1S/C12H12F4O2/c1-8-5-3-4-6-9(8)11(13,12(14,15)16)7-10(17)18-2/h3-6H,7H2,1-2H3
InChIKeyMCBLONKNXFHUQM-UHFFFAOYSA-N
XLogP3.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.22
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-amino-3-methyl-3-(2-methylphenyl)pentanoate
CID 66096855
3,3-difluoro-3-(2-methylphenyl)propanoic acid
CID 84669252
ethane;methyl 2-(2-methylphenyl)acetate
CID 142489189
methyl (3S)-3-amino-4,4,4-trifluoro-3-phenylbutanoate
CID 125468078
methyl 2-(2-fluoro-3-methylphenyl)acetate
CID 130064946
1-O-(2-methylphenyl) 3-O-[2-(trifluoromethyl)phenyl] propanedioate
CID 90195229
methyl 3-(2-bromophenyl)-3-hydroxybutanoate
CID 171366058
methyl 3-amino-3-naphthalen-1-ylbutanoate
CID 79849227
methyl 4-amino-3-(2-chlorophenyl)-3,4-dimethylpentanoate
CID 66096712
ethyl 3-amino-3-(2-methylphenyl)butanoate
CID 79849157
methyl 2-methylbenzoate;1,1,1-trifluoroethane
CID 156877365
methyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate
CID 14007750

Frequently Asked Questions

What is the IUPAC name of methyl 3,4,4,4-tetrafluoro-3-(2-methylphenyl)butanoate?
The IUPAC name of methyl 3,4,4,4-tetrafluoro-3-(2-methylphenyl)butanoate (CID 146013735) is methyl 3,4,4,4-tetrafluoro-3-(2-methylphenyl)butanoate.
What is the SMILES notation for methyl 3,4,4,4-tetrafluoro-3-(2-methylphenyl)butanoate?
The canonical SMILES for methyl 3,4,4,4-tetrafluoro-3-(2-methylphenyl)butanoate is COC(=O)CC(F)(c1ccccc1C)C(F)(F)F.
What is the InChIKey of methyl 3,4,4,4-tetrafluoro-3-(2-methylphenyl)butanoate?
The InChIKey is MCBLONKNXFHUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4O2/c1-8-5-3-4-6-9(8)11(13,12(14,15)16)7-10(17)18-2/h3-6H,7H2,1-2H3.
What are the key properties of methyl 3,4,4,4-tetrafluoro-3-(2-methylphenyl)butanoate?
methyl 3,4,4,4-tetrafluoro-3-(2-methylphenyl)butanoate has a molecular weight of 264.22 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4,4,4-tetrafluoro-3-(2-methylphenyl)butanoate is sourced from PubChem (CID 146013735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).