tert-butyl 4-ethyl-9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate

C18H24F3NO2 — CID 135123401

IUPACtert-butyl 4-ethyl-9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
SMILESCCC1Cc2cccc(C(F)(F)F)c2CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H24F3NO2/c1-5-12-9-13-7-6-8-15(18(19,20)21)14(13)11-22(10-12)16(23)24-17(2,3)4/h6-8,12H,5,9-11H2,1-4H3
InChIKeySHNYWYORYOWHCE-UHFFFAOYSA-N
MW343.39 g/mol
LogP5.02
Rot. Bonds1

About tert-butyl 4-ethyl-9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate

tert-butyl 4-ethyl-9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate (PubChem CID 135123401) has the molecular formula C18H24F3NO2 and a molecular weight of 343.39 g/mol. Its IUPAC name is tert-butyl 4-ethyl-9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-ethyl-9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
PubChem CID135123401
Molecular FormulaC18H24F3NO2
Molecular Weight343.39 g/mol
Exact Mass343.18
IUPAC Nametert-butyl 4-ethyl-9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
SMILESCCC1Cc2cccc(C(F)(F)F)c2CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H24F3NO2/c1-5-12-9-13-7-6-8-15(18(19,20)21)14(13)11-22(10-12)16(23)24-17(2,3)4/h6-8,12H,5,9-11H2,1-4H3
InChIKeySHNYWYORYOWHCE-UHFFFAOYSA-N
XLogP5.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.39
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-ethyl-9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate?
The IUPAC name of tert-butyl 4-ethyl-9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate (CID 135123401) is tert-butyl 4-ethyl-9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate.
What is the SMILES notation for tert-butyl 4-ethyl-9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate?
The canonical SMILES for tert-butyl 4-ethyl-9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate is CCC1Cc2cccc(C(F)(F)F)c2CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 4-ethyl-9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate?
The InChIKey is SHNYWYORYOWHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3NO2/c1-5-12-9-13-7-6-8-15(18(19,20)21)14(13)11-22(10-12)16(23)24-17(2,3)4/h6-8,12H,5,9-11H2,1-4H3.
What are the key properties of tert-butyl 4-ethyl-9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate?
tert-butyl 4-ethyl-9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate has a molecular weight of 343.39 g/mol, XLogP of 5.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-ethyl-9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate is sourced from PubChem (CID 135123401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).