oxan-4-yl 5-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate

C17H20F3NO3 — CID 90962968

IUPACoxan-4-yl 5-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
SMILESO=C(OC1CCOCC1)N1CCCC(C(F)(F)F)c2ccccc21
InChIInChI=1S/C17H20F3NO3/c18-17(19,20)14-5-3-9-21(15-6-2-1-4-13(14)15)16(22)24-12-7-10-23-11-8-12/h1-2,4,6,12,14H,3,5,7-11H2
InChIKeyRWRSGTUFBVCZOM-UHFFFAOYSA-N
MW343.35 g/mol
LogP4.25
Rot. Bonds1

About oxan-4-yl 5-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate

oxan-4-yl 5-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate (PubChem CID 90962968) has the molecular formula C17H20F3NO3 and a molecular weight of 343.35 g/mol. Its IUPAC name is oxan-4-yl 5-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate.

Molecular Properties

Compound Nameoxan-4-yl 5-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
PubChem CID90962968
Molecular FormulaC17H20F3NO3
Molecular Weight343.35 g/mol
Exact Mass343.14
IUPAC Nameoxan-4-yl 5-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
SMILESO=C(OC1CCOCC1)N1CCCC(C(F)(F)F)c2ccccc21
InChIInChI=1S/C17H20F3NO3/c18-17(19,20)14-5-3-9-21(15-6-2-1-4-13(14)15)16(22)24-12-7-10-23-11-8-12/h1-2,4,6,12,14H,3,5,7-11H2
InChIKeyRWRSGTUFBVCZOM-UHFFFAOYSA-N
XLogP4.25
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze oxan-4-yl 5-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl 5-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?
The IUPAC name of oxan-4-yl 5-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate (CID 90962968) is oxan-4-yl 5-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate.
What is the SMILES notation for oxan-4-yl 5-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?
The canonical SMILES for oxan-4-yl 5-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate is O=C(OC1CCOCC1)N1CCCC(C(F)(F)F)c2ccccc21.
What is the InChIKey of oxan-4-yl 5-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?
The InChIKey is RWRSGTUFBVCZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO3/c18-17(19,20)14-5-3-9-21(15-6-2-1-4-13(14)15)16(22)24-12-7-10-23-11-8-12/h1-2,4,6,12,14H,3,5,7-11H2.
What are the key properties of oxan-4-yl 5-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?
oxan-4-yl 5-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate has a molecular weight of 343.35 g/mol, XLogP of 4.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl 5-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate is sourced from PubChem (CID 90962968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).