methyl 4,5-difluoro-2-[2-(trifluoromethyl)phenyl]benzoate

C15H9F5O2 — CID 118846081

IUPACmethyl 4,5-difluoro-2-[2-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1cc(F)c(F)cc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C15H9F5O2/c1-22-14(21)10-7-13(17)12(16)6-9(10)8-4-2-3-5-11(8)15(18,19)20/h2-7H,1H3
InChIKeyYYGCSRFIIIUGCA-UHFFFAOYSA-N
MW316.23 g/mol
LogP4.44
Rot. Bonds2

About methyl 4,5-difluoro-2-[2-(trifluoromethyl)phenyl]benzoate

methyl 4,5-difluoro-2-[2-(trifluoromethyl)phenyl]benzoate (PubChem CID 118846081) has the molecular formula C15H9F5O2 and a molecular weight of 316.23 g/mol. Its IUPAC name is methyl 4,5-difluoro-2-[2-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4,5-difluoro-2-[2-(trifluoromethyl)phenyl]benzoate
PubChem CID118846081
Molecular FormulaC15H9F5O2
Molecular Weight316.23 g/mol
Exact Mass316.05
IUPAC Namemethyl 4,5-difluoro-2-[2-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1cc(F)c(F)cc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C15H9F5O2/c1-22-14(21)10-7-13(17)12(16)6-9(10)8-4-2-3-5-11(8)15(18,19)20/h2-7H,1H3
InChIKeyYYGCSRFIIIUGCA-UHFFFAOYSA-N
XLogP4.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.23
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-(2,3-difluorophenyl)-4,5-difluorobenzoate
CID 134635154
methyl 4-(bromomethyl)-2-[2-(trifluoromethyl)phenyl]benzoate
CID 23436459
methyl 2-(trifluoromethyl)benzoate
CID 2775578
methyl 4,5-difluoro-2-[4-(trifluoromethyl)phenyl]benzoate
CID 118835382
methyl 2-(2,3-dichlorophenyl)-4,5-difluorobenzoate
CID 119016274
methyl 1-propan-2-yl-4-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
CID 117223379
4,5-difluoro-2-[2-(trifluoromethyl)phenyl]phenol
CID 118823457
methyl 3-chloro-4-[2-(trifluoromethyl)phenyl]benzoate
CID 66718347
1,2-difluoro-4-methyl-5-[2-(trifluoromethyl)phenyl]benzene
CID 158879468
methyl 3-[2-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 134634494
methyl 3-phenyl-4-(trifluoromethyl)benzoate
CID 11044155
methyl 6-amino-5-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 134635594

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-difluoro-2-[2-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of methyl 4,5-difluoro-2-[2-(trifluoromethyl)phenyl]benzoate (CID 118846081) is methyl 4,5-difluoro-2-[2-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for methyl 4,5-difluoro-2-[2-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for methyl 4,5-difluoro-2-[2-(trifluoromethyl)phenyl]benzoate is COC(=O)c1cc(F)c(F)cc1-c1ccccc1C(F)(F)F.
What is the InChIKey of methyl 4,5-difluoro-2-[2-(trifluoromethyl)phenyl]benzoate?
The InChIKey is YYGCSRFIIIUGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F5O2/c1-22-14(21)10-7-13(17)12(16)6-9(10)8-4-2-3-5-11(8)15(18,19)20/h2-7H,1H3.
What are the key properties of methyl 4,5-difluoro-2-[2-(trifluoromethyl)phenyl]benzoate?
methyl 4,5-difluoro-2-[2-(trifluoromethyl)phenyl]benzoate has a molecular weight of 316.23 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-difluoro-2-[2-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 118846081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).