methyl 2-methyl-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)benzoate

C13H10F6O2 — CID 156755055

IUPACmethyl 2-methyl-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)benzoate
SMILESC=C(c1cc(C(=O)OC)c(C)c(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C13H10F6O2/c1-6-9(11(20)21-3)4-8(7(2)12(14,15)16)5-10(6)13(17,18)19/h4-5H,2H2,1,3H3
InChIKeyYLONVXYNXBMUKS-UHFFFAOYSA-N
MW312.21 g/mol
LogP4.38
Rot. Bonds2

About methyl 2-methyl-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)benzoate

methyl 2-methyl-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)benzoate (PubChem CID 156755055) has the molecular formula C13H10F6O2 and a molecular weight of 312.21 g/mol. Its IUPAC name is methyl 2-methyl-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)benzoate
PubChem CID156755055
Molecular FormulaC13H10F6O2
Molecular Weight312.21 g/mol
Exact Mass312.06
IUPAC Namemethyl 2-methyl-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)benzoate
SMILESC=C(c1cc(C(=O)OC)c(C)c(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C13H10F6O2/c1-6-9(11(20)21-3)4-8(7(2)12(14,15)16)5-10(6)13(17,18)19/h4-5H,2H2,1,3H3
InChIKeyYLONVXYNXBMUKS-UHFFFAOYSA-N
XLogP4.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-prop-1-en-2-yl-4-(trifluoromethyl)benzoate
CID 58020795
methyl 4-hydroxy-3-methyl-2-sulfanyl-5-(trifluoromethyl)benzoate
CID 150648981
methyl 4,5-dimethoxy-2-(trifluoromethyl)benzoate
CID 171032673
methyl 2-cyano-4-methyl-5-(trifluoromethyl)benzoate
CID 134648142
methyl 5-iodo-4-methyl-2-(trifluoromethyl)benzoate
CID 142587775
methyl 2,6-difluoro-3-methyl-4-(trifluoromethyl)benzoate
CID 154645474
methyl 2-bromo-5-fluoro-4-(trifluoromethyl)benzoate
CID 131310738
dimethyl 5-fluoro-2-methylbenzene-1,3-dicarboxylate
CID 10922200
methyl 2-(trifluoromethyl)benzoate
CID 2775578
methyl 4-bromo-2,5-bis(trifluoromethyl)benzoate
CID 18925692
methyl 3,4-dichloro-5-(trifluoromethyl)benzoate
CID 167314119
methyl 4-fluoro-5-hydroxy-2-(trifluoromethyl)benzoate
CID 131318354

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)benzoate?
The IUPAC name of methyl 2-methyl-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)benzoate (CID 156755055) is methyl 2-methyl-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)benzoate.
What is the SMILES notation for methyl 2-methyl-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)benzoate?
The canonical SMILES for methyl 2-methyl-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)benzoate is C=C(c1cc(C(=O)OC)c(C)c(C(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of methyl 2-methyl-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)benzoate?
The InChIKey is YLONVXYNXBMUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F6O2/c1-6-9(11(20)21-3)4-8(7(2)12(14,15)16)5-10(6)13(17,18)19/h4-5H,2H2,1,3H3.
What are the key properties of methyl 2-methyl-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)benzoate?
methyl 2-methyl-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)benzoate has a molecular weight of 312.21 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)benzoate is sourced from PubChem (CID 156755055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).