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

C18H15F4NO5 — CID 168646272

IUPACdimethyl 1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(OC(F)(F)C(F)F)cc2)C=CC=C1
InChIInChI=1S/C18H15F4NO5/c1-26-15(24)13-5-3-4-10-23(14(13)16(25)27-2)11-6-8-12(9-7-11)28-18(21,22)17(19)20/h3-10,17H,1-2H3
InChIKeyKHFSEOUGPSTXAU-UHFFFAOYSA-N
MW401.31 g/mol
LogP3.41
Rot. Bonds6

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

dimethyl 1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168646272) has the molecular formula C18H15F4NO5 and a molecular weight of 401.31 g/mol. Its IUPAC name is dimethyl 1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate
PubChem CID168646272
Molecular FormulaC18H15F4NO5
Molecular Weight401.31 g/mol
Exact Mass401.09
IUPAC Namedimethyl 1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(OC(F)(F)C(F)F)cc2)C=CC=C1
InChIInChI=1S/C18H15F4NO5/c1-26-15(24)13-5-3-4-10-23(14(13)16(25)27-2)11-6-8-12(9-7-11)28-18(21,22)17(19)20/h3-10,17H,1-2H3
InChIKeyKHFSEOUGPSTXAU-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-[4-[4-(trifluoromethoxy)phenyl]phenyl]azepine-2,3-dicarboxylate
CID 168649548
dimethyl 1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168647270
dimethyl 1-(4-pentan-3-yloxyphenyl)azepine-2,3-dicarboxylate
CID 168648591
dimethyl 1-[3-(trifluoromethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168600978
dimethyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]azepine-2,3-dicarboxylate
CID 168646080
dimethyl 1-(4-carbonochloridoylphenyl)azepine-2,3-dicarboxylate
CID 168649546
dimethyl 1-[3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168650491
dimethyl 1-[4-[2-(dimethylamino)ethoxy]phenyl]azepine-2,3-dicarboxylate
CID 168648381
dimethyl 1-[4-(2-methoxycarbonylphenoxy)phenyl]azepine-2,3-dicarboxylate
CID 168650147
dimethyl 1-(4-sulfamoylphenyl)azepine-2,3-dicarboxylate
CID 168601425
dimethyl 1-[4-(pentanoylamino)phenyl]azepine-2,3-dicarboxylate
CID 168647513
dimethyl 1-[2-methoxy-4-(trifluoromethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168647421

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate (CID 168646272) is dimethyl 1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(OC(F)(F)C(F)F)cc2)C=CC=C1.
What is the InChIKey of dimethyl 1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is KHFSEOUGPSTXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4NO5/c1-26-15(24)13-5-3-4-10-23(14(13)16(25)27-2)11-6-8-12(9-7-11)28-18(21,22)17(19)20/h3-10,17H,1-2H3.
What are the key properties of dimethyl 1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[4-(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-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168646272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).