3-cyclobutyl-7-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine

C20H27F3N2 — CID 58278023

IUPAC3-cyclobutyl-7-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine
SMILESFC(F)(F)C1CCCN1Cc1ccc2c(c1)CCN(C1CCC1)CC2
InChIInChI=1S/C20H27F3N2/c21-20(22,23)19-5-2-10-25(19)14-15-6-7-16-8-11-24(18-3-1-4-18)12-9-17(16)13-15/h6-7,13,18-19H,1-5,8-12,14H2
InChIKeyYDYJXLIXXUWJOG-UHFFFAOYSA-N
MW352.44 g/mol
LogP4.17
Rot. Bonds3

About 3-cyclobutyl-7-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine

3-cyclobutyl-7-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 58278023) has the molecular formula C20H27F3N2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 3-cyclobutyl-7-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name3-cyclobutyl-7-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID58278023
Molecular FormulaC20H27F3N2
Molecular Weight352.44 g/mol
Exact Mass352.21
IUPAC Name3-cyclobutyl-7-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine
SMILESFC(F)(F)C1CCCN1Cc1ccc2c(c1)CCN(C1CCC1)CC2
InChIInChI=1S/C20H27F3N2/c21-20(22,23)19-5-2-10-25(19)14-15-6-7-16-8-11-24(18-3-1-4-18)12-9-17(16)13-15/h6-7,13,18-19H,1-5,8-12,14H2
InChIKeyYDYJXLIXXUWJOG-UHFFFAOYSA-N
XLogP4.17
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-7-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 3-cyclobutyl-7-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine (CID 58278023) is 3-cyclobutyl-7-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 3-cyclobutyl-7-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 3-cyclobutyl-7-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine is FC(F)(F)C1CCCN1Cc1ccc2c(c1)CCN(C1CCC1)CC2.
What is the InChIKey of 3-cyclobutyl-7-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is YDYJXLIXXUWJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N2/c21-20(22,23)19-5-2-10-25(19)14-15-6-7-16-8-11-24(18-3-1-4-18)12-9-17(16)13-15/h6-7,13,18-19H,1-5,8-12,14H2.
What are the key properties of 3-cyclobutyl-7-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine?
3-cyclobutyl-7-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 352.44 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-7-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 58278023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).