dimethyl 1-[2-methoxy-4-(trifluoromethoxy)phenyl]azepine-2,3-dicarboxylate

C18H16F3NO6 — CID 168647421

IUPACdimethyl 1-[2-methoxy-4-(trifluoromethoxy)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(OC(F)(F)F)cc2OC)C=CC=C1
InChIInChI=1S/C18H16F3NO6/c1-25-14-10-11(28-18(19,20)21)7-8-13(14)22-9-5-4-6-12(16(23)26-2)15(22)17(24)27-3/h4-10H,1-3H3
InChIKeyZSTHAZMDSPPYOU-UHFFFAOYSA-N
MW399.32 g/mol
LogP3.08
Rot. Bonds5

About dimethyl 1-[2-methoxy-4-(trifluoromethoxy)phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[2-methoxy-4-(trifluoromethoxy)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168647421) has the molecular formula C18H16F3NO6 and a molecular weight of 399.32 g/mol. Its IUPAC name is dimethyl 1-[2-methoxy-4-(trifluoromethoxy)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-methoxy-4-(trifluoromethoxy)phenyl]azepine-2,3-dicarboxylate
PubChem CID168647421
Molecular FormulaC18H16F3NO6
Molecular Weight399.32 g/mol
Exact Mass399.09
IUPAC Namedimethyl 1-[2-methoxy-4-(trifluoromethoxy)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(OC(F)(F)F)cc2OC)C=CC=C1
InChIInChI=1S/C18H16F3NO6/c1-25-14-10-11(28-18(19,20)21)7-8-13(14)22-9-5-4-6-12(16(23)26-2)15(22)17(24)27-3/h4-10H,1-3H3
InChIKeyZSTHAZMDSPPYOU-UHFFFAOYSA-N
XLogP3.08
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.32
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 1-[3-(trifluoromethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168600978
dimethyl 1-(2,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate
CID 168646719
dimethyl 1-[4-[4-(trifluoromethoxy)phenyl]phenyl]azepine-2,3-dicarboxylate
CID 168649548
dimethyl 1-(2-bromo-5-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168646060
dimethyl 1-(2-chloro-5-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168646142
dimethyl 1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-methoxyphenyl]azepine-2,3-dicarboxylate
CID 168650135
4-[2,3-bis(methoxycarbonyl)azepin-1-yl]-3-(trifluoromethyl)benzoic acid
CID 168646387
dimethyl 1-(2-hydroxy-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650637
dimethyl 1-(5-acetyl-2-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168647198
dimethyl 1-(2-hydroxyphenyl)azepine-2,3-dicarboxylate
CID 168600958
dimethyl 1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168646272
dimethyl 1-(5-acetamido-2-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168650436

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-methoxy-4-(trifluoromethoxy)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[2-methoxy-4-(trifluoromethoxy)phenyl]azepine-2,3-dicarboxylate (CID 168647421) is dimethyl 1-[2-methoxy-4-(trifluoromethoxy)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-methoxy-4-(trifluoromethoxy)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-methoxy-4-(trifluoromethoxy)phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(OC(F)(F)F)cc2OC)C=CC=C1.
What is the InChIKey of dimethyl 1-[2-methoxy-4-(trifluoromethoxy)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is ZSTHAZMDSPPYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO6/c1-25-14-10-11(28-18(19,20)21)7-8-13(14)22-9-5-4-6-12(16(23)26-2)15(22)17(24)27-3/h4-10H,1-3H3.
What are the key properties of dimethyl 1-[2-methoxy-4-(trifluoromethoxy)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[2-methoxy-4-(trifluoromethoxy)phenyl]azepine-2,3-dicarboxylate has a molecular weight of 399.32 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-methoxy-4-(trifluoromethoxy)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168647421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).