dimethyl 1-[2-bromo-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate

C17H13BrF3NO4 — CID 168646235

IUPACdimethyl 1-[2-bromo-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(C(F)(F)F)c2Br)C=CC=C1
InChIInChI=1S/C17H13BrF3NO4/c1-25-15(23)10-6-3-4-9-22(14(10)16(24)26-2)12-8-5-7-11(13(12)18)17(19,20)21/h3-9H,1-2H3
InChIKeyDJJBSBSMAMJNNZ-UHFFFAOYSA-N
MW432.19 g/mol
LogP3.96
Rot. Bonds3

About dimethyl 1-[2-bromo-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[2-bromo-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168646235) has the molecular formula C17H13BrF3NO4 and a molecular weight of 432.19 g/mol. Its IUPAC name is dimethyl 1-[2-bromo-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-bromo-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
PubChem CID168646235
Molecular FormulaC17H13BrF3NO4
Molecular Weight432.19 g/mol
Exact Mass431.00
IUPAC Namedimethyl 1-[2-bromo-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(C(F)(F)F)c2Br)C=CC=C1
InChIInChI=1S/C17H13BrF3NO4/c1-25-15(23)10-6-3-4-9-22(14(10)16(24)26-2)12-8-5-7-11(13(12)18)17(19,20)21/h3-9H,1-2H3
InChIKeyDJJBSBSMAMJNNZ-UHFFFAOYSA-N
XLogP3.96
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.19
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 1-(2-tert-butylphenyl)azepine-2,3-dicarboxylate
CID 168646003
dimethyl 1-(2-bromophenyl)azepine-2,3-dicarboxylate
CID 168646179
dimethyl 1-(3-bromo-2-sulfanylphenyl)azepine-2,3-dicarboxylate
CID 168647940
dimethyl 1-[2-bromo-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168650326
4-[2,3-bis(methoxycarbonyl)azepin-1-yl]-3-(trifluoromethyl)benzoic acid
CID 168646387
dimethyl 1-(2-hydroxyphenyl)azepine-2,3-dicarboxylate
CID 168600958
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-6-hydroxybenzoic acid
CID 168650283
dimethyl 1-(2-acetylphenyl)azepine-2,3-dicarboxylate
CID 168601435
dimethyl 1-[2-[hydroxy-bis(4-methylphenyl)methyl]phenyl]azepine-2,3-dicarboxylate
CID 168648116
dimethyl 1-[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168646187
dimethyl 1-[4-chloro-2-iodo-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168647363
dimethyl 1-(2-acetamidophenyl)azepine-2,3-dicarboxylate
CID 168646098

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-bromo-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[2-bromo-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate (CID 168646235) is dimethyl 1-[2-bromo-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-bromo-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-bromo-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc(C(F)(F)F)c2Br)C=CC=C1.
What is the InChIKey of dimethyl 1-[2-bromo-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is DJJBSBSMAMJNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF3NO4/c1-25-15(23)10-6-3-4-9-22(14(10)16(24)26-2)12-8-5-7-11(13(12)18)17(19,20)21/h3-9H,1-2H3.
What are the key properties of dimethyl 1-[2-bromo-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[2-bromo-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate has a molecular weight of 432.19 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-bromo-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168646235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).