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

C23H14BrF6NO5 — CID 168650243

IUPACdimethyl 1-[3-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluorophenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(F)cc(Br)c2Oc2c(F)cc(C(F)(F)F)cc2F)C=CC=C1
InChIInChI=1S/C23H14BrF6NO5/c1-34-21(32)13-5-3-4-6-31(18(13)22(33)35-2)17-10-12(25)9-14(24)19(17)36-20-15(26)7-11(8-16(20)27)23(28,29)30/h3-10H,1-2H3
InChIKeyPSJVZGBEERRUNQ-UHFFFAOYSA-N
MW578.26 g/mol
LogP6.17
Rot. Bonds5

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

dimethyl 1-[3-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluorophenyl]azepine-2,3-dicarboxylate (PubChem CID 168650243) has the molecular formula C23H14BrF6NO5 and a molecular weight of 578.26 g/mol. Its IUPAC name is dimethyl 1-[3-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluorophenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[3-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluorophenyl]azepine-2,3-dicarboxylate
PubChem CID168650243
Molecular FormulaC23H14BrF6NO5
Molecular Weight578.26 g/mol
Exact Mass577.00
IUPAC Namedimethyl 1-[3-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluorophenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(F)cc(Br)c2Oc2c(F)cc(C(F)(F)F)cc2F)C=CC=C1
InChIInChI=1S/C23H14BrF6NO5/c1-34-21(32)13-5-3-4-6-31(18(13)22(33)35-2)17-10-12(25)9-14(24)19(17)36-20-15(26)7-11(8-16(20)27)23(28,29)30/h3-10H,1-2H3
InChIKeyPSJVZGBEERRUNQ-UHFFFAOYSA-N
XLogP6.17
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.26
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[3-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluorophenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[3-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluorophenyl]azepine-2,3-dicarboxylate (CID 168650243) is dimethyl 1-[3-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluorophenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[3-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluorophenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[3-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluorophenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(F)cc(Br)c2Oc2c(F)cc(C(F)(F)F)cc2F)C=CC=C1.
What is the InChIKey of dimethyl 1-[3-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluorophenyl]azepine-2,3-dicarboxylate?
The InChIKey is PSJVZGBEERRUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrF6NO5/c1-34-21(32)13-5-3-4-6-31(18(13)22(33)35-2)17-10-12(25)9-14(24)19(17)36-20-15(26)7-11(8-16(20)27)23(28,29)30/h3-10H,1-2H3.
What are the key properties of dimethyl 1-[3-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluorophenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[3-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluorophenyl]azepine-2,3-dicarboxylate has a molecular weight of 578.26 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[3-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluorophenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168650243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).