tert-butyl formate;1,7-dimethyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine

C18H26F3NO2 — CID 143161339

IUPACtert-butyl formate;1,7-dimethyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine
SMILESCC(C)(C)OC=O.Cc1cc2c(cc1C(F)(F)F)N(C)CCCC2
InChIInChI=1S/C13H16F3N.C5H10O2/c1-9-7-10-5-3-4-6-17(2)12(10)8-11(9)13(14,15)16;1-5(2,3)7-4-6/h7-8H,3-6H2,1-2H3;4H,1-3H3
InChIKeyNHZKHIKTJZMYPX-UHFFFAOYSA-N
MW345.41 g/mol
LogP4.74
Rot. Bonds1

About tert-butyl formate;1,7-dimethyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine

tert-butyl formate;1,7-dimethyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine (PubChem CID 143161339) has the molecular formula C18H26F3NO2 and a molecular weight of 345.41 g/mol. Its IUPAC name is tert-butyl formate;1,7-dimethyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine.

Molecular Properties

Compound Nametert-butyl formate;1,7-dimethyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine
PubChem CID143161339
Molecular FormulaC18H26F3NO2
Molecular Weight345.41 g/mol
Exact Mass345.19
IUPAC Nametert-butyl formate;1,7-dimethyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine
SMILESCC(C)(C)OC=O.Cc1cc2c(cc1C(F)(F)F)N(C)CCCC2
InChIInChI=1S/C13H16F3N.C5H10O2/c1-9-7-10-5-3-4-6-17(2)12(10)8-11(9)13(14,15)16;1-5(2,3)7-4-6/h7-8H,3-6H2,1-2H3;4H,1-3H3
InChIKeyNHZKHIKTJZMYPX-UHFFFAOYSA-N
XLogP4.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;1,7-dimethyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine?
The IUPAC name of tert-butyl formate;1,7-dimethyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine (CID 143161339) is tert-butyl formate;1,7-dimethyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine.
What is the SMILES notation for tert-butyl formate;1,7-dimethyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine?
The canonical SMILES for tert-butyl formate;1,7-dimethyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine is CC(C)(C)OC=O.Cc1cc2c(cc1C(F)(F)F)N(C)CCCC2.
What is the InChIKey of tert-butyl formate;1,7-dimethyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine?
The InChIKey is NHZKHIKTJZMYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N.C5H10O2/c1-9-7-10-5-3-4-6-17(2)12(10)8-11(9)13(14,15)16;1-5(2,3)7-4-6/h7-8H,3-6H2,1-2H3;4H,1-3H3.
What are the key properties of tert-butyl formate;1,7-dimethyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine?
tert-butyl formate;1,7-dimethyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine has a molecular weight of 345.41 g/mol, XLogP of 4.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;1,7-dimethyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine is sourced from PubChem (CID 143161339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).