methyl 2-fluoro-5-[3-(trifluoromethyl)phenyl]benzoate

C15H10F4O2 — CID 75488127

IUPACmethyl 2-fluoro-5-[3-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1cc(-c2cccc(C(F)(F)F)c2)ccc1F
InChIInChI=1S/C15H10F4O2/c1-21-14(20)12-8-10(5-6-13(12)16)9-3-2-4-11(7-9)15(17,18)19/h2-8H,1H3
InChIKeyRVWSLYWHKYQFDX-UHFFFAOYSA-N
MW298.24 g/mol
LogP4.30
Rot. Bonds2

About methyl 2-fluoro-5-[3-(trifluoromethyl)phenyl]benzoate

methyl 2-fluoro-5-[3-(trifluoromethyl)phenyl]benzoate (PubChem CID 75488127) has the molecular formula C15H10F4O2 and a molecular weight of 298.24 g/mol. Its IUPAC name is methyl 2-fluoro-5-[3-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-[3-(trifluoromethyl)phenyl]benzoate
PubChem CID75488127
Molecular FormulaC15H10F4O2
Molecular Weight298.24 g/mol
Exact Mass298.06
IUPAC Namemethyl 2-fluoro-5-[3-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1cc(-c2cccc(C(F)(F)F)c2)ccc1F
InChIInChI=1S/C15H10F4O2/c1-21-14(20)12-8-10(5-6-13(12)16)9-3-2-4-11(7-9)15(17,18)19/h2-8H,1H3
InChIKeyRVWSLYWHKYQFDX-UHFFFAOYSA-N
XLogP4.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.24
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-[3-(trifluoromethyl)phenyl]benzoate
CID 1393419
methyl 2-[3-(trifluoromethyl)phenyl]benzoate
CID 1393351
methyl 2-amino-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 134634074
methyl 2,3,5,6-tetrafluoro-4-[3-(trifluoromethyl)phenyl]benzoate
CID 118820898
methyl 2-fluoro-5-(3-isocyanatophenyl)benzoate
CID 169353563
methyl 2-methyl-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 69039624
methyl 5-(2,3-difluorophenyl)-2-fluorobenzoate
CID 134635149
methyl 5-fluoro-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 131871458
ethyl 2-fluoro-5-[4-(trifluoromethyl)phenyl]benzoate
CID 134628237
2-methoxy-4-[3-(trifluoromethyl)phenyl]benzoic acid
CID 53227617
methyl 5-amino-2-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 134635398
methyl 5-amino-2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 134635397

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-[3-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of methyl 2-fluoro-5-[3-(trifluoromethyl)phenyl]benzoate (CID 75488127) is methyl 2-fluoro-5-[3-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-5-[3-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for methyl 2-fluoro-5-[3-(trifluoromethyl)phenyl]benzoate is COC(=O)c1cc(-c2cccc(C(F)(F)F)c2)ccc1F.
What is the InChIKey of methyl 2-fluoro-5-[3-(trifluoromethyl)phenyl]benzoate?
The InChIKey is RVWSLYWHKYQFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F4O2/c1-21-14(20)12-8-10(5-6-13(12)16)9-3-2-4-11(7-9)15(17,18)19/h2-8H,1H3.
What are the key properties of methyl 2-fluoro-5-[3-(trifluoromethyl)phenyl]benzoate?
methyl 2-fluoro-5-[3-(trifluoromethyl)phenyl]benzoate has a molecular weight of 298.24 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-[3-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 75488127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).