methyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]benzoate

C15H10F4O2 — CID 44590436

IUPACmethyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C(F)(F)F)c(F)c2)cc1
InChIInChI=1S/C15H10F4O2/c1-21-14(20)10-4-2-9(3-5-10)11-6-7-12(13(16)8-11)15(17,18)19/h2-8H,1H3
InChIKeyIWQCEBRUBFXHBJ-UHFFFAOYSA-N
MW298.24 g/mol
LogP4.30
Rot. Bonds2

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

methyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]benzoate (PubChem CID 44590436) has the molecular formula C15H10F4O2 and a molecular weight of 298.24 g/mol. Its IUPAC name is methyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]benzoate
PubChem CID44590436
Molecular FormulaC15H10F4O2
Molecular Weight298.24 g/mol
Exact Mass298.06
IUPAC Namemethyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C(F)(F)F)c(F)c2)cc1
InChIInChI=1S/C15H10F4O2/c1-21-14(20)10-4-2-9(3-5-10)11-6-7-12(13(16)8-11)15(17,18)19/h2-8H,1H3
InChIKeyIWQCEBRUBFXHBJ-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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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of methyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]benzoate (CID 44590436) is methyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for methyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for methyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]benzoate is COC(=O)c1ccc(-c2ccc(C(F)(F)F)c(F)c2)cc1.
What is the InChIKey of methyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]benzoate?
The InChIKey is IWQCEBRUBFXHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F4O2/c1-21-14(20)10-4-2-9(3-5-10)11-6-7-12(13(16)8-11)15(17,18)19/h2-8H,1H3.
What are the key properties of methyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]benzoate?
methyl 4-[3-fluoro-4-(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 4-[3-fluoro-4-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 44590436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).