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

C18H13F6NO4 — CID 168650491

IUPACdimethyl 1-[3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C=CC=C1
InChIInChI=1S/C18H13F6NO4/c1-28-15(26)13-5-3-4-6-25(14(13)16(27)29-2)12-8-10(17(19,20)21)7-11(9-12)18(22,23)24/h3-9H,1-2H3
InChIKeyRPOLGFRAHMPYOY-UHFFFAOYSA-N
MW421.29 g/mol
LogP4.21
Rot. Bonds3

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

dimethyl 1-[3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168650491) has the molecular formula C18H13F6NO4 and a molecular weight of 421.29 g/mol. Its IUPAC name is dimethyl 1-[3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
PubChem CID168650491
Molecular FormulaC18H13F6NO4
Molecular Weight421.29 g/mol
Exact Mass421.07
IUPAC Namedimethyl 1-[3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C=CC=C1
InChIInChI=1S/C18H13F6NO4/c1-28-15(26)13-5-3-4-6-25(14(13)16(27)29-2)12-8-10(17(19,20)21)7-11(9-12)18(22,23)24/h3-9H,1-2H3
InChIKeyRPOLGFRAHMPYOY-UHFFFAOYSA-N
XLogP4.21
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.29
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze dimethyl 1-[3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[2-bromo-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168650326
dimethyl 1-(3,4-difluoro-5-hydroxyphenyl)azepine-2,3-dicarboxylate
CID 168647706
dimethyl 1-[3-(trifluoromethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168600978
dimethyl 1-(3,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate
CID 168600990
dimethyl 1-(3,4-difluoro-5-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168650567
dimethyl 1-[4-[4-(trifluoromethoxy)phenyl]phenyl]azepine-2,3-dicarboxylate
CID 168649548
dimethyl 1-[3-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]azepine-2,3-dicarboxylate
CID 168648307
dimethyl 1-[4-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]phenyl]azepine-2,3-dicarboxylate
CID 168648447
dimethyl 1-[3-phenoxy-5-(2,2,2-trifluoroethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168648536
dimethyl 1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168646272

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate (CID 168650491) is dimethyl 1-[3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C=CC=C1.
What is the InChIKey of dimethyl 1-[3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is RPOLGFRAHMPYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F6NO4/c1-28-15(26)13-5-3-4-6-25(14(13)16(27)29-2)12-8-10(17(19,20)21)7-11(9-12)18(22,23)24/h3-9H,1-2H3.
What are the key properties of dimethyl 1-[3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate has a molecular weight of 421.29 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168650491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).