dimethyl 1-[2-bromo-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate

C17H13BrF3NO4 — CID 168650326

IUPACdimethyl 1-[2-bromo-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C(F)(F)F)ccc2Br)C=CC=C1
InChIInChI=1S/C17H13BrF3NO4/c1-25-15(23)11-5-3-4-8-22(14(11)16(24)26-2)13-9-10(17(19,20)21)6-7-12(13)18/h3-9H,1-2H3
InChIKeyHKOSHDCQRLDECT-UHFFFAOYSA-N
MW432.19 g/mol
LogP3.96
Rot. Bonds3

About dimethyl 1-[2-bromo-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[2-bromo-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168650326) has the molecular formula C17H13BrF3NO4 and a molecular weight of 432.19 g/mol. Its IUPAC name is dimethyl 1-[2-bromo-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-bromo-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
PubChem CID168650326
Molecular FormulaC17H13BrF3NO4
Molecular Weight432.19 g/mol
Exact Mass431.00
IUPAC Namedimethyl 1-[2-bromo-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C(F)(F)F)ccc2Br)C=CC=C1
InChIInChI=1S/C17H13BrF3NO4/c1-25-15(23)11-5-3-4-8-22(14(11)16(24)26-2)13-9-10(17(19,20)21)6-7-12(13)18/h3-9H,1-2H3
InChIKeyHKOSHDCQRLDECT-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-bromo-5-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168646060
dimethyl 1-[2-(diethylamino)-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168647972
dimethyl 1-(2-bromo-4-tert-butylphenyl)azepine-2,3-dicarboxylate
CID 168646130
dimethyl 1-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168647687
dimethyl 1-(2-bromophenyl)azepine-2,3-dicarboxylate
CID 168646179
dimethyl 1-(2-bromo-4-fluoro-5-methylphenyl)azepine-2,3-dicarboxylate
CID 168650322
dimethyl 1-[3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168650491
dimethyl 1-[3-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluorophenyl]azepine-2,3-dicarboxylate
CID 168650243
dimethyl 1-[2-bromo-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168646235
4-[2,3-bis(methoxycarbonyl)azepin-1-yl]-3-(trifluoromethyl)benzoic acid
CID 168646387
dimethyl 1-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168646349
dimethyl 1-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]azepine-2,3-dicarboxylate
CID 168650253

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-bromo-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[2-bromo-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate (CID 168650326) is dimethyl 1-[2-bromo-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-bromo-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-bromo-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(C(F)(F)F)ccc2Br)C=CC=C1.
What is the InChIKey of dimethyl 1-[2-bromo-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is HKOSHDCQRLDECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF3NO4/c1-25-15(23)11-5-3-4-8-22(14(11)16(24)26-2)13-9-10(17(19,20)21)6-7-12(13)18/h3-9H,1-2H3.
What are the key properties of dimethyl 1-[2-bromo-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[2-bromo-5-(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-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168650326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).