dimethyl 1-[6-cyano-2-fluoro-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate

C18H12F4N2O4 — CID 168649796

IUPACdimethyl 1-[6-cyano-2-fluoro-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(C#N)ccc(C(F)(F)F)c2F)C=CC=C1
InChIInChI=1S/C18H12F4N2O4/c1-27-16(25)11-5-3-4-8-24(15(11)17(26)28-2)14-10(9-23)6-7-12(13(14)19)18(20,21)22/h3-8H,1-2H3
InChIKeyMYKVGUIOMCFAJR-UHFFFAOYSA-N
MW396.30 g/mol
LogP3.21
Rot. Bonds3

About dimethyl 1-[6-cyano-2-fluoro-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[6-cyano-2-fluoro-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168649796) has the molecular formula C18H12F4N2O4 and a molecular weight of 396.30 g/mol. Its IUPAC name is dimethyl 1-[6-cyano-2-fluoro-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[6-cyano-2-fluoro-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
PubChem CID168649796
Molecular FormulaC18H12F4N2O4
Molecular Weight396.30 g/mol
Exact Mass396.07
IUPAC Namedimethyl 1-[6-cyano-2-fluoro-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(C#N)ccc(C(F)(F)F)c2F)C=CC=C1
InChIInChI=1S/C18H12F4N2O4/c1-27-16(25)11-5-3-4-8-24(15(11)17(26)28-2)14-10(9-23)6-7-12(13(14)19)18(20,21)22/h3-8H,1-2H3
InChIKeyMYKVGUIOMCFAJR-UHFFFAOYSA-N
XLogP3.21
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.30
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 1-(2,4-dicyano-6-methylphenyl)azepine-2,3-dicarboxylate
CID 168650059
dimethyl 1-[2-bromo-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168646235
4-[2,3-bis(methoxycarbonyl)azepin-1-yl]-3-(trifluoromethyl)benzoic acid
CID 168646387
dimethyl 1-(4-chloro-2-cyano-3-fluorophenyl)azepine-2,3-dicarboxylate
CID 168647539
dimethyl 1-[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168646187
dimethyl 1-(4-bromo-2-chloro-6-cyanophenyl)azepine-2,3-dicarboxylate
CID 168646698
dimethyl 1-(4-bromo-2,6-difluorophenyl)azepine-2,3-dicarboxylate
CID 168601215
dimethyl 1-[2-cyano-3-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]azepine-2,3-dicarboxylate
CID 168647342
dimethyl 1-(3,5-difluorophenyl)azepine-2,3-dicarboxylate
CID 168650547
dimethyl 1-[4-(dimethylamino)-3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168649692
dimethyl 1-[4-chloro-2-iodo-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168647363
dimethyl 1-[3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168650491

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[6-cyano-2-fluoro-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[6-cyano-2-fluoro-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate (CID 168649796) is dimethyl 1-[6-cyano-2-fluoro-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[6-cyano-2-fluoro-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[6-cyano-2-fluoro-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2c(C#N)ccc(C(F)(F)F)c2F)C=CC=C1.
What is the InChIKey of dimethyl 1-[6-cyano-2-fluoro-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is MYKVGUIOMCFAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4N2O4/c1-27-16(25)11-5-3-4-8-24(15(11)17(26)28-2)14-10(9-23)6-7-12(13(14)19)18(20,21)22/h3-8H,1-2H3.
What are the key properties of dimethyl 1-[6-cyano-2-fluoro-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[6-cyano-2-fluoro-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate has a molecular weight of 396.30 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[6-cyano-2-fluoro-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168649796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).