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

C19H18ClF3N2 — CID 22720871

IUPAC7-[4-chloro-2-(trifluoromethyl)phenyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESFC(F)(F)c1cc(Cl)ccc1-c1cccc2c1N1CCNCCC1C2
InChIInChI=1S/C19H18ClF3N2/c20-13-4-5-15(17(11-13)19(21,22)23)16-3-1-2-12-10-14-6-7-24-8-9-25(14)18(12)16/h1-5,11,14,24H,6-10H2
InChIKeyUMIYWNINJRQEES-UHFFFAOYSA-N
MW366.81 g/mol
LogP4.75
Rot. Bonds1

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

7-[4-chloro-2-(trifluoromethyl)phenyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole (PubChem CID 22720871) has the molecular formula C19H18ClF3N2 and a molecular weight of 366.81 g/mol. Its IUPAC name is 7-[4-chloro-2-(trifluoromethyl)phenyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole.

Molecular Properties

Compound Name7-[4-chloro-2-(trifluoromethyl)phenyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
PubChem CID22720871
Molecular FormulaC19H18ClF3N2
Molecular Weight366.81 g/mol
Exact Mass366.11
IUPAC Name7-[4-chloro-2-(trifluoromethyl)phenyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESFC(F)(F)c1cc(Cl)ccc1-c1cccc2c1N1CCNCCC1C2
InChIInChI=1S/C19H18ClF3N2/c20-13-4-5-15(17(11-13)19(21,22)23)16-3-1-2-12-10-14-6-7-24-8-9-25(14)18(12)16/h1-5,11,14,24H,6-10H2
InChIKeyUMIYWNINJRQEES-UHFFFAOYSA-N
XLogP4.75
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.81
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-[4-chloro-2-(trifluoromethyl)phenyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The IUPAC name of 7-[4-chloro-2-(trifluoromethyl)phenyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole (CID 22720871) is 7-[4-chloro-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-[4-chloro-2-(trifluoromethyl)phenyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The canonical SMILES for 7-[4-chloro-2-(trifluoromethyl)phenyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole is FC(F)(F)c1cc(Cl)ccc1-c1cccc2c1N1CCNCCC1C2.
What is the InChIKey of 7-[4-chloro-2-(trifluoromethyl)phenyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The InChIKey is UMIYWNINJRQEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2/c20-13-4-5-15(17(11-13)19(21,22)23)16-3-1-2-12-10-14-6-7-24-8-9-25(14)18(12)16/h1-5,11,14,24H,6-10H2.
What are the key properties of 7-[4-chloro-2-(trifluoromethyl)phenyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
7-[4-chloro-2-(trifluoromethyl)phenyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole has a molecular weight of 366.81 g/mol, XLogP of 4.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-chloro-2-(trifluoromethyl)phenyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole is sourced from PubChem (CID 22720871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).