methyl 2,6-difluoro-3-methyl-4-(trifluoromethyl)benzoate

C10H7F5O2 — CID 154645474

IUPACmethyl 2,6-difluoro-3-methyl-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1c(F)cc(C(F)(F)F)c(C)c1F
InChIInChI=1S/C10H7F5O2/c1-4-5(10(13,14)15)3-6(11)7(8(4)12)9(16)17-2/h3H,1-2H3
InChIKeyZIJXVUOODYREAP-UHFFFAOYSA-N
MW254.15 g/mol
LogP3.08
Rot. Bonds1

About methyl 2,6-difluoro-3-methyl-4-(trifluoromethyl)benzoate

methyl 2,6-difluoro-3-methyl-4-(trifluoromethyl)benzoate (PubChem CID 154645474) has the molecular formula C10H7F5O2 and a molecular weight of 254.15 g/mol. Its IUPAC name is methyl 2,6-difluoro-3-methyl-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2,6-difluoro-3-methyl-4-(trifluoromethyl)benzoate
PubChem CID154645474
Molecular FormulaC10H7F5O2
Molecular Weight254.15 g/mol
Exact Mass254.04
IUPAC Namemethyl 2,6-difluoro-3-methyl-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1c(F)cc(C(F)(F)F)c(C)c1F
InChIInChI=1S/C10H7F5O2/c1-4-5(10(13,14)15)3-6(11)7(8(4)12)9(16)17-2/h3H,1-2H3
InChIKeyZIJXVUOODYREAP-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.15
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2,3,6-trifluoro-4-(trifluoromethyl)benzoate
CID 170871947
methyl 6-methoxy-2-methyl-3-(trifluoromethyl)benzoate
CID 162581639
methyl 4-hydroxy-2,6-bis(trifluoromethyl)benzoate
CID 134639096
methyl 2,3,6-trifluoro-4-hydroxybenzoate
CID 131118987
methyl 4-bromo-3,6-difluoro-2-methylbenzoate
CID 166077596
methyl 4-methoxy-2,6-bis(trifluoromethyl)benzoate
CID 15370697
methyl 4-fluoro-5-hydroxy-2-(trifluoromethyl)benzoate
CID 131318354
methyl 2,6-difluoro-3-methylbenzoate
CID 55255639
methyl 4-acetamido-2,3,6-trifluorobenzoate
CID 162354663
ethyl 2,3-difluoro-6-(trifluoromethyl)benzoate
CID 18792115
methyl 5-fluoro-3-methyl-2-(trifluoromethyl)pyridine-4-carboxylate
CID 169249087
methyl 2-methyl-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)benzoate
CID 156755055

Frequently Asked Questions

What is the IUPAC name of methyl 2,6-difluoro-3-methyl-4-(trifluoromethyl)benzoate?
The IUPAC name of methyl 2,6-difluoro-3-methyl-4-(trifluoromethyl)benzoate (CID 154645474) is methyl 2,6-difluoro-3-methyl-4-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2,6-difluoro-3-methyl-4-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2,6-difluoro-3-methyl-4-(trifluoromethyl)benzoate is COC(=O)c1c(F)cc(C(F)(F)F)c(C)c1F.
What is the InChIKey of methyl 2,6-difluoro-3-methyl-4-(trifluoromethyl)benzoate?
The InChIKey is ZIJXVUOODYREAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F5O2/c1-4-5(10(13,14)15)3-6(11)7(8(4)12)9(16)17-2/h3H,1-2H3.
What are the key properties of methyl 2,6-difluoro-3-methyl-4-(trifluoromethyl)benzoate?
methyl 2,6-difluoro-3-methyl-4-(trifluoromethyl)benzoate has a molecular weight of 254.15 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-difluoro-3-methyl-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 154645474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).