dimethyl 1-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]azepine-2,3-dicarboxylate

C23H15BrF5NO5 — CID 168650253

IUPACdimethyl 1-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(Br)ccc2Oc2c(F)cc(C(F)(F)F)cc2F)C=CC=C1
InChIInChI=1S/C23H15BrF5NO5/c1-33-21(31)14-5-3-4-8-30(19(14)22(32)34-2)17-11-13(24)6-7-18(17)35-20-15(25)9-12(10-16(20)26)23(27,28)29/h3-11H,1-2H3
InChIKeyPYXWYXYNAOGDQB-UHFFFAOYSA-N
MW560.27 g/mol
LogP6.03
Rot. Bonds5

About dimethyl 1-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]azepine-2,3-dicarboxylate (PubChem CID 168650253) has the molecular formula C23H15BrF5NO5 and a molecular weight of 560.27 g/mol. Its IUPAC name is dimethyl 1-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]azepine-2,3-dicarboxylate
PubChem CID168650253
Molecular FormulaC23H15BrF5NO5
Molecular Weight560.27 g/mol
Exact Mass559.01
IUPAC Namedimethyl 1-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(Br)ccc2Oc2c(F)cc(C(F)(F)F)cc2F)C=CC=C1
InChIInChI=1S/C23H15BrF5NO5/c1-33-21(31)14-5-3-4-8-30(19(14)22(32)34-2)17-11-13(24)6-7-18(17)35-20-15(25)9-12(10-16(20)26)23(27,28)29/h3-11H,1-2H3
InChIKeyPYXWYXYNAOGDQB-UHFFFAOYSA-N
XLogP6.03
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.27
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-methoxyphenyl]azepine-2,3-dicarboxylate
CID 168650135
dimethyl 1-[3-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluorophenyl]azepine-2,3-dicarboxylate
CID 168650243
dimethyl 1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-methylphenyl]azepine-2,3-dicarboxylate
CID 168650235
dimethyl 1-[2-bromo-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168650326
dimethyl 3-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635733
dimethyl 1-[3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168650491
dimethyl 1-(4-bromo-2-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate
CID 168650157
dimethyl 1-[2-bromo-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168646235
dimethyl 1-[5-chloro-2-(4-chlorophenoxy)phenyl]azepine-2,3-dicarboxylate
CID 168646289
dimethyl 1-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168646349
3-[2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-bromophenyl]prop-2-enoic acid
CID 168646680
dimethyl 1-(4-bromo-2,6-difluorophenyl)azepine-2,3-dicarboxylate
CID 168601215

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]azepine-2,3-dicarboxylate (CID 168650253) is dimethyl 1-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(Br)ccc2Oc2c(F)cc(C(F)(F)F)cc2F)C=CC=C1.
What is the InChIKey of dimethyl 1-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]azepine-2,3-dicarboxylate?
The InChIKey is PYXWYXYNAOGDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrF5NO5/c1-33-21(31)14-5-3-4-8-30(19(14)22(32)34-2)17-11-13(24)6-7-18(17)35-20-15(25)9-12(10-16(20)26)23(27,28)29/h3-11H,1-2H3.
What are the key properties of dimethyl 1-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]azepine-2,3-dicarboxylate has a molecular weight of 560.27 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168650253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).