tert-butyl 5-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate

C16H20F3NO2 — CID 90893433

IUPACtert-butyl 5-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(F)(F)F)c2ccccc21
InChIInChI=1S/C16H20F3NO2/c1-15(2,3)22-14(21)20-10-6-8-12(16(17,18)19)11-7-4-5-9-13(11)20/h4-5,7,9,12H,6,8,10H2,1-3H3
InChIKeyIHBGOYXQVPATSG-UHFFFAOYSA-N
MW315.34 g/mol
LogP4.87
Rot. Bonds

About tert-butyl 5-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate

tert-butyl 5-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate (PubChem CID 90893433) has the molecular formula C16H20F3NO2 and a molecular weight of 315.34 g/mol. Its IUPAC name is tert-butyl 5-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
PubChem CID90893433
Molecular FormulaC16H20F3NO2
Molecular Weight315.34 g/mol
Exact Mass315.14
IUPAC Nametert-butyl 5-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(F)(F)F)c2ccccc21
InChIInChI=1S/C16H20F3NO2/c1-15(2,3)22-14(21)20-10-6-8-12(16(17,18)19)11-7-4-5-9-13(11)20/h4-5,7,9,12H,6,8,10H2,1-3H3
InChIKeyIHBGOYXQVPATSG-UHFFFAOYSA-N
XLogP4.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

propan-2-yl 5-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
CID 90817289
tert-butyl (4R)-4-hydroxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 124566960
tert-butyl 4-amino-3,4-dihydro-2H-quinoline-1-carboxylate
CID 18337536
tert-butyl 4-(methylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 79122225
tert-butyl (3S)-3-amino-2,3-dihydroindole-1-carboxylate;hydrochloride
CID 139593173
tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane
CID 144843357
tert-butyl 1-(1-methyl-2-oxopiperidine-4-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepine-5-carboxylate
CID 166179054
tert-butyl (4S)-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 163342101
tert-butyl (1S)-1-(chloromethyl)-7-hydroxy-1,2,3,4-tetrahydrobenzo[g][1]benzazepine-5-carboxylate
CID 10522627
tert-butyl 3-piperidin-3-yl-2,3-dihydroindole-1-carboxylate
CID 118992991
tert-butyl 4-piperidin-2-yl-2,3-dihydroindole-1-carboxylate
CID 117487375
tert-butyl 3-(2-methoxyprop-2-enyl)-2,3-dihydroindole-1-carboxylate
CID 89073245

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?
The IUPAC name of tert-butyl 5-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate (CID 90893433) is tert-butyl 5-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?
The canonical SMILES for tert-butyl 5-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(C(F)(F)F)c2ccccc21.
What is the InChIKey of tert-butyl 5-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?
The InChIKey is IHBGOYXQVPATSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO2/c1-15(2,3)22-14(21)20-10-6-8-12(16(17,18)19)11-7-4-5-9-13(11)20/h4-5,7,9,12H,6,8,10H2,1-3H3.
What are the key properties of tert-butyl 5-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?
tert-butyl 5-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate has a molecular weight of 315.34 g/mol, XLogP of 4.87, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate is sourced from PubChem (CID 90893433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).