dimethyl 1-[2-(diethylamino)-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate

C21H23F3N2O4 — CID 168647972

IUPACdimethyl 1-[2-(diethylamino)-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
SMILESCCN(CC)c1ccc(C(F)(F)F)cc1N1C=CC=CC(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C21H23F3N2O4/c1-5-25(6-2)16-11-10-14(21(22,23)24)13-17(16)26-12-8-7-9-15(19(27)29-3)18(26)20(28)30-4/h7-13H,5-6H2,1-4H3
InChIKeyYJQVRPGFUQWPND-UHFFFAOYSA-N
MW424.42 g/mol
LogP4.04
Rot. Bonds6

About dimethyl 1-[2-(diethylamino)-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[2-(diethylamino)-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168647972) has the molecular formula C21H23F3N2O4 and a molecular weight of 424.42 g/mol. Its IUPAC name is dimethyl 1-[2-(diethylamino)-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-(diethylamino)-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
PubChem CID168647972
Molecular FormulaC21H23F3N2O4
Molecular Weight424.42 g/mol
Exact Mass424.16
IUPAC Namedimethyl 1-[2-(diethylamino)-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
SMILESCCN(CC)c1ccc(C(F)(F)F)cc1N1C=CC=CC(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C21H23F3N2O4/c1-5-25(6-2)16-11-10-14(21(22,23)24)13-17(16)26-12-8-7-9-15(19(27)29-3)18(26)20(28)30-4/h7-13H,5-6H2,1-4H3
InChIKeyYJQVRPGFUQWPND-UHFFFAOYSA-N
XLogP4.04
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 1-[2-bromo-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168650326
dimethyl 1-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168647687
dimethyl 1-[3-chloro-4-(diethylamino)phenyl]azepine-2,3-dicarboxylate
CID 168647218
dimethyl 1-[3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168650491
dimethyl 1-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168646349
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-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]azepine-2,3-dicarboxylate
CID 168650425
dimethyl 1-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]azepine-2,3-dicarboxylate
CID 168646078
dimethyl 1-[2-bromo-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168646235
dimethyl 1-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]azepine-2,3-dicarboxylate
CID 168650253
dimethyl 1-[2-methoxy-4-(trifluoromethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168647421

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-(diethylamino)-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[2-(diethylamino)-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate (CID 168647972) is dimethyl 1-[2-(diethylamino)-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-(diethylamino)-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-(diethylamino)-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate is CCN(CC)c1ccc(C(F)(F)F)cc1N1C=CC=CC(C(=O)OC)=C1C(=O)OC.
What is the InChIKey of dimethyl 1-[2-(diethylamino)-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is YJQVRPGFUQWPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O4/c1-5-25(6-2)16-11-10-14(21(22,23)24)13-17(16)26-12-8-7-9-15(19(27)29-3)18(26)20(28)30-4/h7-13H,5-6H2,1-4H3.
What are the key properties of dimethyl 1-[2-(diethylamino)-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[2-(diethylamino)-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate has a molecular weight of 424.42 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-(diethylamino)-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168647972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).