methyl 2-fluoro-4-[3-(trifluoromethoxy)phenyl]benzoate

C15H10F4O3 — CID 134635067

IUPACmethyl 2-fluoro-4-[3-(trifluoromethoxy)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cccc(OC(F)(F)F)c2)cc1F
InChIInChI=1S/C15H10F4O3/c1-21-14(20)12-6-5-10(8-13(12)16)9-3-2-4-11(7-9)22-15(17,18)19/h2-8H,1H3
InChIKeyBFJSQMVVNNBJRF-UHFFFAOYSA-N
MW314.23 g/mol
LogP4.18
Rot. Bonds3

About methyl 2-fluoro-4-[3-(trifluoromethoxy)phenyl]benzoate

methyl 2-fluoro-4-[3-(trifluoromethoxy)phenyl]benzoate (PubChem CID 134635067) has the molecular formula C15H10F4O3 and a molecular weight of 314.23 g/mol. Its IUPAC name is methyl 2-fluoro-4-[3-(trifluoromethoxy)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[3-(trifluoromethoxy)phenyl]benzoate
PubChem CID134635067
Molecular FormulaC15H10F4O3
Molecular Weight314.23 g/mol
Exact Mass314.06
IUPAC Namemethyl 2-fluoro-4-[3-(trifluoromethoxy)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cccc(OC(F)(F)F)c2)cc1F
InChIInChI=1S/C15H10F4O3/c1-21-14(20)12-6-5-10(8-13(12)16)9-3-2-4-11(7-9)22-15(17,18)19/h2-8H,1H3
InChIKeyBFJSQMVVNNBJRF-UHFFFAOYSA-N
XLogP4.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-fluoro-4-(3-fluorophenyl)benzoate
CID 75488480
methyl 2-fluoro-4-(3-hydroxyphenyl)benzoate
CID 53218667
methyl 3-fluoro-5-[3-(trifluoromethoxy)phenyl]benzoate
CID 75488260
methyl 2-fluoro-4-pyridin-3-ylbenzoate
CID 46317431
1-fluoro-2-methoxy-4-[3-(trifluoromethoxy)phenyl]benzene
CID 118821679
1-bromo-2-fluoro-4-[3-(trifluoromethoxy)phenyl]benzene
CID 155293542
methyl 2,5-bis[3-(trifluoromethoxy)phenyl]pyridine-4-carboxylate
CID 134634030
methyl 2-fluoro-4-(5-methoxy-3-pyridinyl)benzoate
CID 70699864
ethyl 2-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzoate
CID 134632735
2-fluoro-1-nitro-4-[3-(trifluoromethoxy)phenyl]benzene
CID 134626876
methyl 2-propan-2-yl-5-(trifluoromethoxy)benzoate
CID 18925610
methyl 2-fluoro-5-[3-(trifluoromethyl)phenyl]benzoate
CID 75488127

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[3-(trifluoromethoxy)phenyl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[3-(trifluoromethoxy)phenyl]benzoate (CID 134635067) is methyl 2-fluoro-4-[3-(trifluoromethoxy)phenyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[3-(trifluoromethoxy)phenyl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[3-(trifluoromethoxy)phenyl]benzoate is COC(=O)c1ccc(-c2cccc(OC(F)(F)F)c2)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[3-(trifluoromethoxy)phenyl]benzoate?
The InChIKey is BFJSQMVVNNBJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F4O3/c1-21-14(20)12-6-5-10(8-13(12)16)9-3-2-4-11(7-9)22-15(17,18)19/h2-8H,1H3.
What are the key properties of methyl 2-fluoro-4-[3-(trifluoromethoxy)phenyl]benzoate?
methyl 2-fluoro-4-[3-(trifluoromethoxy)phenyl]benzoate has a molecular weight of 314.23 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[3-(trifluoromethoxy)phenyl]benzoate is sourced from PubChem (CID 134635067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).