methyl 3-fluoro-2-methoxy-5-(trifluoromethyl)benzoate

C10H8F4O3 — CID 164890888

IUPACmethyl 3-fluoro-2-methoxy-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)cc(F)c1OC
InChIInChI=1S/C10H8F4O3/c1-16-8-6(9(15)17-2)3-5(4-7(8)11)10(12,13)14/h3-4H,1-2H3
InChIKeyUOXNIKSMXOKUJS-UHFFFAOYSA-N
MW252.16 g/mol
LogP2.64
Rot. Bonds2

About methyl 3-fluoro-2-methoxy-5-(trifluoromethyl)benzoate

methyl 3-fluoro-2-methoxy-5-(trifluoromethyl)benzoate (PubChem CID 164890888) has the molecular formula C10H8F4O3 and a molecular weight of 252.16 g/mol. Its IUPAC name is methyl 3-fluoro-2-methoxy-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-2-methoxy-5-(trifluoromethyl)benzoate
PubChem CID164890888
Molecular FormulaC10H8F4O3
Molecular Weight252.16 g/mol
Exact Mass252.04
IUPAC Namemethyl 3-fluoro-2-methoxy-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)cc(F)c1OC
InChIInChI=1S/C10H8F4O3/c1-16-8-6(9(15)17-2)3-5(4-7(8)11)10(12,13)14/h3-4H,1-2H3
InChIKeyUOXNIKSMXOKUJS-UHFFFAOYSA-N
XLogP2.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.16
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-fluoro-5-(hydroxymethyl)-2-methoxybenzoate
CID 117305103
methyl 3-ethyl-2-fluoro-5-(trifluoromethyl)benzoate
CID 59382635
methyl 2-bromo-3,5-bis(trifluoromethyl)benzoate
CID 134645650
methyl 2-fluoro-5-(trifluoromethyl)pyridine-3-carboxylate
CID 118704463
ethane;methyl 2-amino-3-methyl-5-(trifluoromethyl)benzoate
CID 144894473
methyl 5-(cyanomethyl)-3-fluoro-2-methoxybenzoate
CID 117319076
methyl 2-methoxy-4-(trifluoromethyl)benzoate
CID 24728010
methyl 2,6-bis(trifluoromethyl)quinoline-4-carboxylate
CID 125494080
4-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)butanoic acid
CID 117428637
methyl 5-(4-aminobutan-2-yl)-3-fluoro-2-methoxybenzoate
CID 117391059
methyl 5-[(E)-3-aminoprop-1-enyl]-3-fluoro-2-methoxybenzoate
CID 117350271
methyl 4,5-difluoro-2-[4-(trifluoromethyl)phenyl]benzoate
CID 118835382

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-2-methoxy-5-(trifluoromethyl)benzoate?
The IUPAC name of methyl 3-fluoro-2-methoxy-5-(trifluoromethyl)benzoate (CID 164890888) is methyl 3-fluoro-2-methoxy-5-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 3-fluoro-2-methoxy-5-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 3-fluoro-2-methoxy-5-(trifluoromethyl)benzoate is COC(=O)c1cc(C(F)(F)F)cc(F)c1OC.
What is the InChIKey of methyl 3-fluoro-2-methoxy-5-(trifluoromethyl)benzoate?
The InChIKey is UOXNIKSMXOKUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F4O3/c1-16-8-6(9(15)17-2)3-5(4-7(8)11)10(12,13)14/h3-4H,1-2H3.
What are the key properties of methyl 3-fluoro-2-methoxy-5-(trifluoromethyl)benzoate?
methyl 3-fluoro-2-methoxy-5-(trifluoromethyl)benzoate has a molecular weight of 252.16 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-2-methoxy-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 164890888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).