dimethyl 1-[4-chloro-2-iodo-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate

C17H12ClF3INO4 — CID 168647363

IUPACdimethyl 1-[4-chloro-2-iodo-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C(F)(F)F)c(Cl)cc2I)C=CC=C1
InChIInChI=1S/C17H12ClF3INO4/c1-26-15(24)9-5-3-4-6-23(14(9)16(25)27-2)13-7-10(17(19,20)21)11(18)8-12(13)22/h3-8H,1-2H3
InChIKeyXZWYSMHTXQBLEF-UHFFFAOYSA-N
MW513.64 g/mol
LogP4.45
Rot. Bonds3

About dimethyl 1-[4-chloro-2-iodo-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[4-chloro-2-iodo-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168647363) has the molecular formula C17H12ClF3INO4 and a molecular weight of 513.64 g/mol. Its IUPAC name is dimethyl 1-[4-chloro-2-iodo-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[4-chloro-2-iodo-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
PubChem CID168647363
Molecular FormulaC17H12ClF3INO4
Molecular Weight513.64 g/mol
Exact Mass512.95
IUPAC Namedimethyl 1-[4-chloro-2-iodo-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C(F)(F)F)c(Cl)cc2I)C=CC=C1
InChIInChI=1S/C17H12ClF3INO4/c1-26-15(24)9-5-3-4-6-23(14(9)16(25)27-2)13-7-10(17(19,20)21)11(18)8-12(13)22/h3-8H,1-2H3
InChIKeyXZWYSMHTXQBLEF-UHFFFAOYSA-N
XLogP4.45
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,4-dichlorophenyl]boronic acid
CID 168648402
dimethyl 1-[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168646187
4-[2,3-bis(methoxycarbonyl)azepin-1-yl]-3-(trifluoromethyl)benzoic acid
CID 168646387
dimethyl 1-(2-chloro-5-hydroxy-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650561
dimethyl 1-[4-(dimethylamino)-3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168649692
dimethyl 1-[3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168650491
dimethyl 1-(2,6-dichloro-4-iodophenyl)azepine-2,3-dicarboxylate
CID 168650228
dimethyl 1-[2-bromo-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168646235
4-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,5-dichlorobenzenesulfonic acid
CID 168650390
dimethyl 1-(2,3,4-trichlorophenyl)azepine-2,3-dicarboxylate
CID 168646449
dimethyl 1-(2-chloro-5-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168646142
dimethyl 1-[2-bromo-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168650326

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[4-chloro-2-iodo-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[4-chloro-2-iodo-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate (CID 168647363) is dimethyl 1-[4-chloro-2-iodo-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[4-chloro-2-iodo-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[4-chloro-2-iodo-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(C(F)(F)F)c(Cl)cc2I)C=CC=C1.
What is the InChIKey of dimethyl 1-[4-chloro-2-iodo-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is XZWYSMHTXQBLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3INO4/c1-26-15(24)9-5-3-4-6-23(14(9)16(25)27-2)13-7-10(17(19,20)21)11(18)8-12(13)22/h3-8H,1-2H3.
What are the key properties of dimethyl 1-[4-chloro-2-iodo-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[4-chloro-2-iodo-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate has a molecular weight of 513.64 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[4-chloro-2-iodo-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168647363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).