6-(azetidin-1-yl)-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine;butanedioic acid

C18H23F3N2O4 — CID 67317055

IUPAC6-(azetidin-1-yl)-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine;butanedioic acid
SMILESFC(F)(F)c1ccc2c(c1N1CCC1)CCNCC2.O=C(O)CCC(=O)O
InChIInChI=1S/C14H17F3N2.C4H6O4/c15-14(16,17)12-3-2-10-4-6-18-7-5-11(10)13(12)19-8-1-9-19;5-3(6)1-2-4(7)8/h2-3,18H,1,4-9H2;1-2H2,(H,5,6)(H,7,8)
InChIKeyFHZVCTBZUHCHLW-UHFFFAOYSA-N
MW388.39 g/mol
LogP2.54
Rot. Bonds4

About 6-(azetidin-1-yl)-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine;butanedioic acid

6-(azetidin-1-yl)-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine;butanedioic acid (PubChem CID 67317055) has the molecular formula C18H23F3N2O4 and a molecular weight of 388.39 g/mol. Its IUPAC name is 6-(azetidin-1-yl)-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine;butanedioic acid.

Molecular Properties

Compound Name6-(azetidin-1-yl)-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine;butanedioic acid
PubChem CID67317055
Molecular FormulaC18H23F3N2O4
Molecular Weight388.39 g/mol
Exact Mass388.16
IUPAC Name6-(azetidin-1-yl)-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine;butanedioic acid
SMILESFC(F)(F)c1ccc2c(c1N1CCC1)CCNCC2.O=C(O)CCC(=O)O
InChIInChI=1S/C14H17F3N2.C4H6O4/c15-14(16,17)12-3-2-10-4-6-18-7-5-11(10)13(12)19-8-1-9-19;5-3(6)1-2-4(7)8/h2-3,18H,1,4-9H2;1-2H2,(H,5,6)(H,7,8)
InChIKeyFHZVCTBZUHCHLW-UHFFFAOYSA-N
XLogP2.54
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-1-yl)-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine;butanedioic acid?
The IUPAC name of 6-(azetidin-1-yl)-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine;butanedioic acid (CID 67317055) is 6-(azetidin-1-yl)-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine;butanedioic acid.
What is the SMILES notation for 6-(azetidin-1-yl)-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine;butanedioic acid?
The canonical SMILES for 6-(azetidin-1-yl)-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine;butanedioic acid is FC(F)(F)c1ccc2c(c1N1CCC1)CCNCC2.O=C(O)CCC(=O)O.
What is the InChIKey of 6-(azetidin-1-yl)-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine;butanedioic acid?
The InChIKey is FHZVCTBZUHCHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2.C4H6O4/c15-14(16,17)12-3-2-10-4-6-18-7-5-11(10)13(12)19-8-1-9-19;5-3(6)1-2-4(7)8/h2-3,18H,1,4-9H2;1-2H2,(H,5,6)(H,7,8).
What are the key properties of 6-(azetidin-1-yl)-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine;butanedioic acid?
6-(azetidin-1-yl)-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine;butanedioic acid has a molecular weight of 388.39 g/mol, XLogP of 2.54, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azetidin-1-yl)-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine;butanedioic acid is sourced from PubChem (CID 67317055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).