methyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate

C11H10F4O2 — CID 175837074

IUPACmethyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)CCc1cccc(C(F)(F)F)c1F
InChIInChI=1S/C11H10F4O2/c1-17-9(16)6-5-7-3-2-4-8(10(7)12)11(13,14)15/h2-4H,5-6H2,1H3
InChIKeyKZMSXVLFHSAHJH-UHFFFAOYSA-N
MW250.19 g/mol
LogP2.95
Rot. Bonds3

About methyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate

methyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate (PubChem CID 175837074) has the molecular formula C11H10F4O2 and a molecular weight of 250.19 g/mol. Its IUPAC name is methyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate
PubChem CID175837074
Molecular FormulaC11H10F4O2
Molecular Weight250.19 g/mol
Exact Mass250.06
IUPAC Namemethyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)CCc1cccc(C(F)(F)F)c1F
InChIInChI=1S/C11H10F4O2/c1-17-9(16)6-5-7-3-2-4-8(10(7)12)11(13,14)15/h2-4H,5-6H2,1H3
InChIKeyKZMSXVLFHSAHJH-UHFFFAOYSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.19
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-[2-amino-3-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 154593389
2-bromo-1-iodo-3-(trifluoromethyl)benzene;methyl 3-[2-bromo-3-(trifluoromethyl)phenyl]propanoate
CID 157436730
4-[2-fluoro-3-(trifluoromethyl)phenyl]butanoic acid
CID 117378294
methyl 3-[2-(chloromethyl)phenyl]propanoate
CID 70171313
methyl 3-[3-(difluoromethoxy)-2-fluorophenyl]propanoate
CID 134634567
methyl 3-[2-methyl-3-(trifluoromethylsulfanyl)phenyl]propanoate
CID 134634555
1-[2-fluoro-3-(trifluoromethyl)phenyl]-N-methoxymethanamine
CID 117319008
methyl 3-[[2-fluoro-3-(trifluoromethyl)benzoyl]-methylamino]propanoate
CID 71683330
methyl 2-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]acetate
CID 79885001
methyl 3-[3-methyl-2-(trifluoromethoxy)phenyl]propanoate
CID 134613854
methyl 3-[2-(difluoromethoxy)-6-(trifluoromethyl)phenyl]propanoate
CID 134634458
2-chloro-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]acetamide
CID 162625143

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate (CID 175837074) is methyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate is COC(=O)CCc1cccc(C(F)(F)F)c1F.
What is the InChIKey of methyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate?
The InChIKey is KZMSXVLFHSAHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F4O2/c1-17-9(16)6-5-7-3-2-4-8(10(7)12)11(13,14)15/h2-4H,5-6H2,1H3.
What are the key properties of methyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate?
methyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate has a molecular weight of 250.19 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 175837074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).