ethyl 1,2-diphenyl-5-(trifluoromethyl)-2,3-dihydroazepine-6-carboxylate

C22H20F3NO2 — CID 138963936

IUPACethyl 1,2-diphenyl-5-(trifluoromethyl)-2,3-dihydroazepine-6-carboxylate
SMILESCCOC(=O)C1=CN(c2ccccc2)C(c2ccccc2)CC=C1C(F)(F)F
InChIInChI=1S/C22H20F3NO2/c1-2-28-21(27)18-15-26(17-11-7-4-8-12-17)20(16-9-5-3-6-10-16)14-13-19(18)22(23,24)25/h3-13,15,20H,2,14H2,1H3
InChIKeyJOOJDVROLQNWLX-UHFFFAOYSA-N
MW387.40 g/mol
LogP5.57
Rot. Bonds4

About ethyl 1,2-diphenyl-5-(trifluoromethyl)-2,3-dihydroazepine-6-carboxylate

ethyl 1,2-diphenyl-5-(trifluoromethyl)-2,3-dihydroazepine-6-carboxylate (PubChem CID 138963936) has the molecular formula C22H20F3NO2 and a molecular weight of 387.40 g/mol. Its IUPAC name is ethyl 1,2-diphenyl-5-(trifluoromethyl)-2,3-dihydroazepine-6-carboxylate.

Molecular Properties

Compound Nameethyl 1,2-diphenyl-5-(trifluoromethyl)-2,3-dihydroazepine-6-carboxylate
PubChem CID138963936
Molecular FormulaC22H20F3NO2
Molecular Weight387.40 g/mol
Exact Mass387.14
IUPAC Nameethyl 1,2-diphenyl-5-(trifluoromethyl)-2,3-dihydroazepine-6-carboxylate
SMILESCCOC(=O)C1=CN(c2ccccc2)C(c2ccccc2)CC=C1C(F)(F)F
InChIInChI=1S/C22H20F3NO2/c1-2-28-21(27)18-15-26(17-11-7-4-8-12-17)20(16-9-5-3-6-10-16)14-13-19(18)22(23,24)25/h3-13,15,20H,2,14H2,1H3
InChIKeyJOOJDVROLQNWLX-UHFFFAOYSA-N
XLogP5.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.40
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-(4-fluorophenyl)-2-methyl-4-phenyl-4H-pyridine-3-carboxylate
CID 11439125
ethyl 1-(4-fluorophenyl)-4-phenyl-2-propyl-4H-pyridine-3-carboxylate
CID 101152109
methyl (4S)-1-(4-fluorophenyl)-4-phenyl-4H-pyridine-3-carboxylate
CID 139092977
ethyl (E)-3-(N-[bis(2,2,2-trifluoroethoxy)phosphoryl-phenylmethyl]anilino)prop-2-enoate
CID 154709354
ethyl 2-[(R)-phenyl-[4-(trifluoromethyl)anilino]methyl]prop-2-enoate
CID 154715512
Ethyl 3-phenyl-1,2-dihydro-3-benzazepine-5-carboxylate
CID 102365286
Ethyl 2,4-dimethyl-6-oxo-1-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 11617031
Ethyl 2,4-dimethyl-6-oxo-1-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 11645784
Ethyl 2,4-dimethyl-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 11652996
ethyl 2-ethyl-1-(4-fluorophenyl)-4-phenyl-4H-pyridine-3-carboxylate
CID 101152108
Ethyl 2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetate
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CID 57606441

Frequently Asked Questions

What is the IUPAC name of ethyl 1,2-diphenyl-5-(trifluoromethyl)-2,3-dihydroazepine-6-carboxylate?
The IUPAC name of ethyl 1,2-diphenyl-5-(trifluoromethyl)-2,3-dihydroazepine-6-carboxylate (CID 138963936) is ethyl 1,2-diphenyl-5-(trifluoromethyl)-2,3-dihydroazepine-6-carboxylate.
What is the SMILES notation for ethyl 1,2-diphenyl-5-(trifluoromethyl)-2,3-dihydroazepine-6-carboxylate?
The canonical SMILES for ethyl 1,2-diphenyl-5-(trifluoromethyl)-2,3-dihydroazepine-6-carboxylate is CCOC(=O)C1=CN(c2ccccc2)C(c2ccccc2)CC=C1C(F)(F)F.
What is the InChIKey of ethyl 1,2-diphenyl-5-(trifluoromethyl)-2,3-dihydroazepine-6-carboxylate?
The InChIKey is JOOJDVROLQNWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO2/c1-2-28-21(27)18-15-26(17-11-7-4-8-12-17)20(16-9-5-3-6-10-16)14-13-19(18)22(23,24)25/h3-13,15,20H,2,14H2,1H3.
What are the key properties of ethyl 1,2-diphenyl-5-(trifluoromethyl)-2,3-dihydroazepine-6-carboxylate?
ethyl 1,2-diphenyl-5-(trifluoromethyl)-2,3-dihydroazepine-6-carboxylate has a molecular weight of 387.40 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,2-diphenyl-5-(trifluoromethyl)-2,3-dihydroazepine-6-carboxylate is sourced from PubChem (CID 138963936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).