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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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).