dimethyl 1-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]azepine-2,3-dicarboxylate

C18H15F3N2O7 — CID 168649408

IUPACdimethyl 1-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(OCC(F)(F)F)cc([N+](=O)[O-])c2)C=CC=C1
InChIInChI=1S/C18H15F3N2O7/c1-28-16(24)14-5-3-4-6-22(15(14)17(25)29-2)11-7-12(23(26)27)9-13(8-11)30-10-18(19,20)21/h3-9H,10H2,1-2H3
InChIKeyYGVUKKXBAVRILN-UHFFFAOYSA-N
MW428.32 g/mol
LogP3.03
Rot. Bonds6

About dimethyl 1-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168649408) has the molecular formula C18H15F3N2O7 and a molecular weight of 428.32 g/mol. Its IUPAC name is dimethyl 1-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]azepine-2,3-dicarboxylate
PubChem CID168649408
Molecular FormulaC18H15F3N2O7
Molecular Weight428.32 g/mol
Exact Mass428.08
IUPAC Namedimethyl 1-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(OCC(F)(F)F)cc([N+](=O)[O-])c2)C=CC=C1
InChIInChI=1S/C18H15F3N2O7/c1-28-16(24)14-5-3-4-6-22(15(14)17(25)29-2)11-7-12(23(26)27)9-13(8-11)30-10-18(19,20)21/h3-9H,10H2,1-2H3
InChIKeyYGVUKKXBAVRILN-UHFFFAOYSA-N
XLogP3.03
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl 1-[3-phenoxy-5-(2,2,2-trifluoroethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168648536
3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-nitrobenzoic acid
CID 168646415
dimethyl 1-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]azepine-2,3-dicarboxylate
CID 168648468
dimethyl 1-(3,4-dinitrophenyl)azepine-2,3-dicarboxylate
CID 168649718
dimethyl 1-[3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168650491
dimethyl 1-(2,6-dichloro-4-nitrophenyl)azepine-2,3-dicarboxylate
CID 168601169
dimethyl 1-(2-bromo-4,6-dinitrophenyl)azepine-2,3-dicarboxylate
CID 168650299
dimethyl 1-[3-(trifluoromethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168600978
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-[4-(trifluoromethoxy)phenyl]phenyl]azepine-2,3-dicarboxylate
CID 168649548
dimethyl 1-[2-(2-hydroxyethyl)-3,5-dinitrophenyl]azepine-2,3-dicarboxylate
CID 168649496

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]azepine-2,3-dicarboxylate (CID 168649408) is dimethyl 1-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(OCC(F)(F)F)cc([N+](=O)[O-])c2)C=CC=C1.
What is the InChIKey of dimethyl 1-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is YGVUKKXBAVRILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O7/c1-28-16(24)14-5-3-4-6-22(15(14)17(25)29-2)11-7-12(23(26)27)9-13(8-11)30-10-18(19,20)21/h3-9H,10H2,1-2H3.
What are the key properties of dimethyl 1-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]azepine-2,3-dicarboxylate has a molecular weight of 428.32 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168649408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).