dimethyl 1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate

C18H15F4NO5 — CID 168647270

IUPACdimethyl 1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(OC(F)(F)C(F)F)c2)C=CC=C1
InChIInChI=1S/C18H15F4NO5/c1-26-15(24)13-8-3-4-9-23(14(13)16(25)27-2)11-6-5-7-12(10-11)28-18(21,22)17(19)20/h3-10,17H,1-2H3
InChIKeyGQFCSPUJPVZHPZ-UHFFFAOYSA-N
MW401.31 g/mol
LogP3.41
Rot. Bonds6

About dimethyl 1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168647270) has the molecular formula C18H15F4NO5 and a molecular weight of 401.31 g/mol. Its IUPAC name is dimethyl 1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate
PubChem CID168647270
Molecular FormulaC18H15F4NO5
Molecular Weight401.31 g/mol
Exact Mass401.09
IUPAC Namedimethyl 1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(OC(F)(F)C(F)F)c2)C=CC=C1
InChIInChI=1S/C18H15F4NO5/c1-26-15(24)13-8-3-4-9-23(14(13)16(25)27-2)11-6-5-7-12(10-11)28-18(21,22)17(19)20/h3-10,17H,1-2H3
InChIKeyGQFCSPUJPVZHPZ-UHFFFAOYSA-N
XLogP3.41
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.31
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 1-[3-(trifluoromethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168600978
dimethyl 1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168646272
dimethyl 1-[3-(methoxymethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168648284
dimethyl 1-[4-[4-(trifluoromethoxy)phenyl]phenyl]azepine-2,3-dicarboxylate
CID 168649548
dimethyl 1-[3-(3-fluoro-4-methylphenyl)phenyl]azepine-2,3-dicarboxylate
CID 168647338
dimethyl 1-[3-(4-fluoro-3-methoxycarbonylphenyl)phenyl]azepine-2,3-dicarboxylate
CID 168647957
dimethyl 1-[3-(difluoromethoxy)-4-methoxyphenyl]azepine-2,3-dicarboxylate
CID 168649844
dimethyl 1-[3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168650491
dimethyl 1-(3-benzamidophenyl)azepine-2,3-dicarboxylate
CID 168646436
dimethyl 1-[3-(2-methylimidazol-1-yl)phenyl]azepine-2,3-dicarboxylate
CID 168647937
dimethyl 1-[3-(6-chloropyridazin-3-yl)oxyphenyl]azepine-2,3-dicarboxylate
CID 168648109
dimethyl 1-[3-phenoxy-5-(2,2,2-trifluoroethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168648536

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate (CID 168647270) is dimethyl 1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc(OC(F)(F)C(F)F)c2)C=CC=C1.
What is the InChIKey of dimethyl 1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is GQFCSPUJPVZHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4NO5/c1-26-15(24)13-8-3-4-9-23(14(13)16(25)27-2)11-6-5-7-12(10-11)28-18(21,22)17(19)20/h3-10,17H,1-2H3.
What are the key properties of dimethyl 1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate has a molecular weight of 401.31 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168647270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).