methyl 3-(4-tert-butylphenyl)-5-(1,1-difluoroethyl)benzoate

C20H22F2O2 — CID 102301048

IUPACmethyl 3-(4-tert-butylphenyl)-5-(1,1-difluoroethyl)benzoate
SMILESCOC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)cc(C(C)(F)F)c1
InChIInChI=1S/C20H22F2O2/c1-19(2,3)16-8-6-13(7-9-16)14-10-15(18(23)24-5)12-17(11-14)20(4,21)22/h6-12H,1-5H3
InChIKeyVDVQFDUGOAOKIP-UHFFFAOYSA-N
MW332.39 g/mol
LogP5.55
Rot. Bonds3

About methyl 3-(4-tert-butylphenyl)-5-(1,1-difluoroethyl)benzoate

methyl 3-(4-tert-butylphenyl)-5-(1,1-difluoroethyl)benzoate (PubChem CID 102301048) has the molecular formula C20H22F2O2 and a molecular weight of 332.39 g/mol. Its IUPAC name is methyl 3-(4-tert-butylphenyl)-5-(1,1-difluoroethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(4-tert-butylphenyl)-5-(1,1-difluoroethyl)benzoate
PubChem CID102301048
Molecular FormulaC20H22F2O2
Molecular Weight332.39 g/mol
Exact Mass332.16
IUPAC Namemethyl 3-(4-tert-butylphenyl)-5-(1,1-difluoroethyl)benzoate
SMILESCOC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)cc(C(C)(F)F)c1
InChIInChI=1S/C20H22F2O2/c1-19(2,3)16-8-6-13(7-9-16)14-10-15(18(23)24-5)12-17(11-14)20(4,21)22/h6-12H,1-5H3
InChIKeyVDVQFDUGOAOKIP-UHFFFAOYSA-N
XLogP5.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.39
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-(4-chlorophenyl)-5-(trifluoromethyl)benzoate
CID 75488414
methyl 3-(4-methylsulfanylphenyl)-5-(trifluoromethyl)benzoate
CID 75488208
dimethyl 5-(4-methoxycarbonylphenyl)benzene-1,3-dicarboxylate
CID 118103022
methyl 3-nitro-5-[4-(trifluoromethyl)phenyl]benzoate
CID 134630376
1,3-bis(4-tert-butylphenyl)-5-(trifluoromethyl)benzene
CID 91806032
dimethyl 5-[3-(4-methylphenyl)phenyl]benzene-1,3-dicarboxylate
CID 15533553
dimethyl 5-(4-tert-butylanilino)benzene-1,3-dicarboxylate
CID 155291762
methyl 4-[3-(trifluoromethyl)phenyl]benzoate
CID 1393419
methyl 2,6-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 134634052
3,5-ditert-butylbenzoic acid;methyl 3,5-ditert-butylbenzoate
CID 161481507
methyl 4-[4-[bis[4-(4-methoxycarbonylphenyl)phenyl]-[4-(4-methylphenyl)phenyl]methyl]phenyl]benzoate
CID 118119644
4-[4-(3-hydroxy-5-methoxycarbonylphenyl)phenyl]benzoic acid
CID 167869556

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-tert-butylphenyl)-5-(1,1-difluoroethyl)benzoate?
The IUPAC name of methyl 3-(4-tert-butylphenyl)-5-(1,1-difluoroethyl)benzoate (CID 102301048) is methyl 3-(4-tert-butylphenyl)-5-(1,1-difluoroethyl)benzoate.
What is the SMILES notation for methyl 3-(4-tert-butylphenyl)-5-(1,1-difluoroethyl)benzoate?
The canonical SMILES for methyl 3-(4-tert-butylphenyl)-5-(1,1-difluoroethyl)benzoate is COC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)cc(C(C)(F)F)c1.
What is the InChIKey of methyl 3-(4-tert-butylphenyl)-5-(1,1-difluoroethyl)benzoate?
The InChIKey is VDVQFDUGOAOKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2O2/c1-19(2,3)16-8-6-13(7-9-16)14-10-15(18(23)24-5)12-17(11-14)20(4,21)22/h6-12H,1-5H3.
What are the key properties of methyl 3-(4-tert-butylphenyl)-5-(1,1-difluoroethyl)benzoate?
methyl 3-(4-tert-butylphenyl)-5-(1,1-difluoroethyl)benzoate has a molecular weight of 332.39 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-tert-butylphenyl)-5-(1,1-difluoroethyl)benzoate is sourced from PubChem (CID 102301048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).