ditert-butyl 2-bromo-5-(difluoromethyl)benzene-1,4-dicarboxylate

C17H21BrF2O4 — CID 156759787

IUPACditert-butyl 2-bromo-5-(difluoromethyl)benzene-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)c1cc(C(F)F)c(C(=O)OC(C)(C)C)cc1Br
InChIInChI=1S/C17H21BrF2O4/c1-16(2,3)23-14(21)10-8-12(18)11(7-9(10)13(19)20)15(22)24-17(4,5)6/h7-8,13H,1-6H3
InChIKeyDPHKWSSHTQPSED-UHFFFAOYSA-N
MW407.25 g/mol
LogP5.30
Rot. Bonds3

About ditert-butyl 2-bromo-5-(difluoromethyl)benzene-1,4-dicarboxylate

ditert-butyl 2-bromo-5-(difluoromethyl)benzene-1,4-dicarboxylate (PubChem CID 156759787) has the molecular formula C17H21BrF2O4 and a molecular weight of 407.25 g/mol. Its IUPAC name is ditert-butyl 2-bromo-5-(difluoromethyl)benzene-1,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 2-bromo-5-(difluoromethyl)benzene-1,4-dicarboxylate
PubChem CID156759787
Molecular FormulaC17H21BrF2O4
Molecular Weight407.25 g/mol
Exact Mass406.06
IUPAC Nameditert-butyl 2-bromo-5-(difluoromethyl)benzene-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)c1cc(C(F)F)c(C(=O)OC(C)(C)C)cc1Br
InChIInChI=1S/C17H21BrF2O4/c1-16(2,3)23-14(21)10-8-12(18)11(7-9(10)13(19)20)15(22)24-17(4,5)6/h7-8,13H,1-6H3
InChIKeyDPHKWSSHTQPSED-UHFFFAOYSA-N
XLogP5.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.25
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ditert-butyl 2-bromo-5-(difluoromethyl)benzene-1,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-bromo-5-(difluoromethyl)benzene-1,4-dicarboxylate?
The IUPAC name of ditert-butyl 2-bromo-5-(difluoromethyl)benzene-1,4-dicarboxylate (CID 156759787) is ditert-butyl 2-bromo-5-(difluoromethyl)benzene-1,4-dicarboxylate.
What is the SMILES notation for ditert-butyl 2-bromo-5-(difluoromethyl)benzene-1,4-dicarboxylate?
The canonical SMILES for ditert-butyl 2-bromo-5-(difluoromethyl)benzene-1,4-dicarboxylate is CC(C)(C)OC(=O)c1cc(C(F)F)c(C(=O)OC(C)(C)C)cc1Br.
What is the InChIKey of ditert-butyl 2-bromo-5-(difluoromethyl)benzene-1,4-dicarboxylate?
The InChIKey is DPHKWSSHTQPSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrF2O4/c1-16(2,3)23-14(21)10-8-12(18)11(7-9(10)13(19)20)15(22)24-17(4,5)6/h7-8,13H,1-6H3.
What are the key properties of ditert-butyl 2-bromo-5-(difluoromethyl)benzene-1,4-dicarboxylate?
ditert-butyl 2-bromo-5-(difluoromethyl)benzene-1,4-dicarboxylate has a molecular weight of 407.25 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-bromo-5-(difluoromethyl)benzene-1,4-dicarboxylate is sourced from PubChem (CID 156759787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).