methyl 2-[1,1,1,3,3,3-hexafluoro-2-(2-methoxycarbonylphenyl)propan-2-yl]benzoate

C19H14F6O4 — CID 139743551

IUPACmethyl 2-[1,1,1,3,3,3-hexafluoro-2-(2-methoxycarbonylphenyl)propan-2-yl]benzoate
SMILESCOC(=O)c1ccccc1C(c1ccccc1C(=O)OC)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H14F6O4/c1-28-15(26)11-7-3-5-9-13(11)17(18(20,21)22,19(23,24)25)14-10-6-4-8-12(14)16(27)29-2/h3-10H,1-2H3
InChIKeyWYMZYEYWEPROMT-UHFFFAOYSA-N
MW420.31 g/mol
LogP4.67
Rot. Bonds4

About methyl 2-[1,1,1,3,3,3-hexafluoro-2-(2-methoxycarbonylphenyl)propan-2-yl]benzoate

methyl 2-[1,1,1,3,3,3-hexafluoro-2-(2-methoxycarbonylphenyl)propan-2-yl]benzoate (PubChem CID 139743551) has the molecular formula C19H14F6O4 and a molecular weight of 420.31 g/mol. Its IUPAC name is methyl 2-[1,1,1,3,3,3-hexafluoro-2-(2-methoxycarbonylphenyl)propan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[1,1,1,3,3,3-hexafluoro-2-(2-methoxycarbonylphenyl)propan-2-yl]benzoate
PubChem CID139743551
Molecular FormulaC19H14F6O4
Molecular Weight420.31 g/mol
Exact Mass420.08
IUPAC Namemethyl 2-[1,1,1,3,3,3-hexafluoro-2-(2-methoxycarbonylphenyl)propan-2-yl]benzoate
SMILESCOC(=O)c1ccccc1C(c1ccccc1C(=O)OC)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H14F6O4/c1-28-15(26)11-7-3-5-9-13(11)17(18(20,21)22,19(23,24)25)14-10-6-4-8-12(14)16(27)29-2/h3-10H,1-2H3
InChIKeyWYMZYEYWEPROMT-UHFFFAOYSA-N
XLogP4.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.31
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[1,1,1,3,3,3-hexafluoro-2-(2-methoxycarbonylphenyl)propan-2-yl]benzoate with MolForge

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Related Compounds

methyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate
CID 14007750
methyl 2-(trifluoromethyl)benzoate
CID 2775578
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-(2-methyl-3-oxobutan-2-yl)benzoate
CID 10751401
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-methylbenzoate;1,1,1-trifluoroethane
CID 156877365
methyl 2-(2,2,3,3,4,4,4-heptafluorobutanoyl)benzoate
CID 146010980
methyl 2-[[2-(trifluoromethyl)phenyl]carbamoyl]benzoate
CID 108785392
methyl 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]benzoate
CID 171311860
methyl 2-hydrazinyl-3-(trifluoromethyl)benzoate
CID 170909561
methyl 3-iodo-2-(trifluoromethyl)benzoate
CID 91882314
ethyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate
CID 53392900

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1,1,1,3,3,3-hexafluoro-2-(2-methoxycarbonylphenyl)propan-2-yl]benzoate?
The IUPAC name of methyl 2-[1,1,1,3,3,3-hexafluoro-2-(2-methoxycarbonylphenyl)propan-2-yl]benzoate (CID 139743551) is methyl 2-[1,1,1,3,3,3-hexafluoro-2-(2-methoxycarbonylphenyl)propan-2-yl]benzoate.
What is the SMILES notation for methyl 2-[1,1,1,3,3,3-hexafluoro-2-(2-methoxycarbonylphenyl)propan-2-yl]benzoate?
The canonical SMILES for methyl 2-[1,1,1,3,3,3-hexafluoro-2-(2-methoxycarbonylphenyl)propan-2-yl]benzoate is COC(=O)c1ccccc1C(c1ccccc1C(=O)OC)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of methyl 2-[1,1,1,3,3,3-hexafluoro-2-(2-methoxycarbonylphenyl)propan-2-yl]benzoate?
The InChIKey is WYMZYEYWEPROMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F6O4/c1-28-15(26)11-7-3-5-9-13(11)17(18(20,21)22,19(23,24)25)14-10-6-4-8-12(14)16(27)29-2/h3-10H,1-2H3.
What are the key properties of methyl 2-[1,1,1,3,3,3-hexafluoro-2-(2-methoxycarbonylphenyl)propan-2-yl]benzoate?
methyl 2-[1,1,1,3,3,3-hexafluoro-2-(2-methoxycarbonylphenyl)propan-2-yl]benzoate has a molecular weight of 420.31 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1,1,1,3,3,3-hexafluoro-2-(2-methoxycarbonylphenyl)propan-2-yl]benzoate is sourced from PubChem (CID 139743551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).