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

C15H18F3NO2 — CID 90817289

IUPACpropan-2-yl 5-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
SMILESCC(C)OC(=O)N1CCCC(C(F)(F)F)c2ccccc21
InChIInChI=1S/C15H18F3NO2/c1-10(2)21-14(20)19-9-5-7-12(15(16,17)18)11-6-3-4-8-13(11)19/h3-4,6,8,10,12H,5,7,9H2,1-2H3
InChIKeyKSGIHLCNVBQVGB-UHFFFAOYSA-N
MW301.31 g/mol
LogP4.48
Rot. Bonds1

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

propan-2-yl 5-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate (PubChem CID 90817289) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is propan-2-yl 5-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
PubChem CID90817289
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Namepropan-2-yl 5-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
SMILESCC(C)OC(=O)N1CCCC(C(F)(F)F)c2ccccc21
InChIInChI=1S/C15H18F3NO2/c1-10(2)21-14(20)19-9-5-7-12(15(16,17)18)11-6-3-4-8-13(11)19/h3-4,6,8,10,12H,5,7,9H2,1-2H3
InChIKeyKSGIHLCNVBQVGB-UHFFFAOYSA-N
XLogP4.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze propan-2-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

Related Compounds

tert-butyl 5-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
CID 90893433
propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfinylamino]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
CID 89146447
(2R)-2-[(4S)-4-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propanoic acid
CID 125478149
propan-2-yl 4-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 143173742
1-propan-2-yl-4-(trifluoromethyl)-3,4-dihydro-2H-quinoline
CID 176766892
propan-2-yl 5-amino-8-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
CID 68680258
propan-2-yl 7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 141019708
propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
CID 86616077
propan-2-yl 5-[[1-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropyl]amino]-7-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
CID 91210645
1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 104537337
1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2,3-dimethylbutan-1-one
CID 114335617
propan-2-yl 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-7-(methanesulfonamido)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
CID 59003233

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?
The IUPAC name of propan-2-yl 5-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate (CID 90817289) is propan-2-yl 5-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate.
What is the SMILES notation for propan-2-yl 5-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?
The canonical SMILES for propan-2-yl 5-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate is CC(C)OC(=O)N1CCCC(C(F)(F)F)c2ccccc21.
What is the InChIKey of propan-2-yl 5-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?
The InChIKey is KSGIHLCNVBQVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-10(2)21-14(20)19-9-5-7-12(15(16,17)18)11-6-3-4-8-13(11)19/h3-4,6,8,10,12H,5,7,9H2,1-2H3.
What are the key properties of propan-2-yl 5-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?
propan-2-yl 5-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate has a molecular weight of 301.31 g/mol, XLogP of 4.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate is sourced from PubChem (CID 90817289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).