methyl 3-[5-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propanoate

C12H11F5O3 — CID 134634736

IUPACmethyl 3-[5-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propanoate
SMILESCOC(=O)CCc1cc(C(F)F)ccc1OC(F)(F)F
InChIInChI=1S/C12H11F5O3/c1-19-10(18)5-3-7-6-8(11(13)14)2-4-9(7)20-12(15,16)17/h2,4,6,11H,3,5H2,1H3
InChIKeyCOPUPQWPQKZPNJ-UHFFFAOYSA-N
MW298.21 g/mol
LogP3.63
Rot. Bonds5

About methyl 3-[5-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propanoate

methyl 3-[5-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propanoate (PubChem CID 134634736) has the molecular formula C12H11F5O3 and a molecular weight of 298.21 g/mol. Its IUPAC name is methyl 3-[5-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propanoate
PubChem CID134634736
Molecular FormulaC12H11F5O3
Molecular Weight298.21 g/mol
Exact Mass298.06
IUPAC Namemethyl 3-[5-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propanoate
SMILESCOC(=O)CCc1cc(C(F)F)ccc1OC(F)(F)F
InChIInChI=1S/C12H11F5O3/c1-19-10(18)5-3-7-6-8(11(13)14)2-4-9(7)20-12(15,16)17/h2,4,6,11H,3,5H2,1H3
InChIKeyCOPUPQWPQKZPNJ-UHFFFAOYSA-N
XLogP3.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.21
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]acetate
CID 170998947
methyl 3-[4-(difluoromethyl)-2-iodophenyl]propanoate
CID 134634691
methyl 3-[4-methyl-2-(trifluoromethoxy)phenyl]propanoate
CID 134634727
methyl 3-[2-(difluoromethyl)-5-(trifluoromethoxy)phenyl]propanoate
CID 134634475
methyl 5-(difluoromethyl)-2-(trifluoromethoxy)benzoate
CID 170998929
1-bromo-3-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134616694
methyl 20-[3-(hydroxymethyl)-4-(trifluoromethoxy)phenyl]icosanoate
CID 172554290
methyl 5-(2-methoxy-5-propan-2-ylphenyl)-3-oxopentanoate
CID 54410073
methyl 2-[4-methyl-2-(trifluoromethoxy)phenyl]acetate
CID 170997204
2-bromo-1-[5-(difluoromethyl)-2-(trifluoromethoxy)phenyl]ethanone
CID 170998979
1-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propan-1-one
CID 118851290
2-chloro-1-[5-(difluoromethyl)-2-(trifluoromethoxy)phenyl]ethanone
CID 170998989

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propanoate?
The IUPAC name of methyl 3-[5-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propanoate (CID 134634736) is methyl 3-[5-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propanoate.
What is the SMILES notation for methyl 3-[5-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propanoate?
The canonical SMILES for methyl 3-[5-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propanoate is COC(=O)CCc1cc(C(F)F)ccc1OC(F)(F)F.
What is the InChIKey of methyl 3-[5-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propanoate?
The InChIKey is COPUPQWPQKZPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F5O3/c1-19-10(18)5-3-7-6-8(11(13)14)2-4-9(7)20-12(15,16)17/h2,4,6,11H,3,5H2,1H3.
What are the key properties of methyl 3-[5-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propanoate?
methyl 3-[5-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propanoate has a molecular weight of 298.21 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propanoate is sourced from PubChem (CID 134634736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).