7-[2-(trifluoromethyl)phenyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole

C19H19F3N2 — CID 22720609

IUPAC7-[2-(trifluoromethyl)phenyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESFC(F)(F)c1ccccc1-c1cccc2c1N1CCNCCC1C2
InChIInChI=1S/C19H19F3N2/c20-19(21,22)17-7-2-1-5-15(17)16-6-3-4-13-12-14-8-9-23-10-11-24(14)18(13)16/h1-7,14,23H,8-12H2
InChIKeyTVGKTMDQLDJGTD-UHFFFAOYSA-N
MW332.37 g/mol
LogP4.10
Rot. Bonds1

About 7-[2-(trifluoromethyl)phenyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole

7-[2-(trifluoromethyl)phenyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole (PubChem CID 22720609) has the molecular formula C19H19F3N2 and a molecular weight of 332.37 g/mol. Its IUPAC name is 7-[2-(trifluoromethyl)phenyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole.

Molecular Properties

Compound Name7-[2-(trifluoromethyl)phenyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
PubChem CID22720609
Molecular FormulaC19H19F3N2
Molecular Weight332.37 g/mol
Exact Mass332.15
IUPAC Name7-[2-(trifluoromethyl)phenyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESFC(F)(F)c1ccccc1-c1cccc2c1N1CCNCCC1C2
InChIInChI=1S/C19H19F3N2/c20-19(21,22)17-7-2-1-5-15(17)16-6-3-4-13-12-14-8-9-23-10-11-24(14)18(13)16/h1-7,14,23H,8-12H2
InChIKeyTVGKTMDQLDJGTD-UHFFFAOYSA-N
XLogP4.10
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(trifluoromethyl)phenyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The IUPAC name of 7-[2-(trifluoromethyl)phenyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole (CID 22720609) is 7-[2-(trifluoromethyl)phenyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole.
What is the SMILES notation for 7-[2-(trifluoromethyl)phenyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The canonical SMILES for 7-[2-(trifluoromethyl)phenyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole is FC(F)(F)c1ccccc1-c1cccc2c1N1CCNCCC1C2.
What is the InChIKey of 7-[2-(trifluoromethyl)phenyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The InChIKey is TVGKTMDQLDJGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2/c20-19(21,22)17-7-2-1-5-15(17)16-6-3-4-13-12-14-8-9-23-10-11-24(14)18(13)16/h1-7,14,23H,8-12H2.
What are the key properties of 7-[2-(trifluoromethyl)phenyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
7-[2-(trifluoromethyl)phenyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole has a molecular weight of 332.37 g/mol, XLogP of 4.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(trifluoromethyl)phenyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole is sourced from PubChem (CID 22720609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).