4-[2-(2,6-difluorocyclohexa-2,4-dien-1-ylidene)-1,7a-dihydroindol-5-yl]-4-ethylimino-1,1,1-trifluorobut-2-en-2-amine

C20H18F5N3 — CID 162588769

IUPAC4-[2-(2,6-difluorocyclohexa-2,4-dien-1-ylidene)-1,7a-dihydroindol-5-yl]-4-ethylimino-1,1,1-trifluorobut-2-en-2-amine
SMILESCC/N=C(/C=C(N)C(F)(F)F)C1=CC2=CC(=C3C(F)=CC=CC3F)NC2C=C1
InChIInChI=1S/C20H18F5N3/c1-2-27-16(10-18(26)20(23,24)25)11-6-7-15-12(8-11)9-17(28-15)19-13(21)4-3-5-14(19)22/h3-10,13,15,28H,2,26H2,1H3/b18-10?,19-17?,27-16-
InChIKeyQZSYGKJOWILRST-JCPBHVQFSA-N
MW395.38 g/mol
LogP4.26
Rot. Bonds3

About 4-[2-(2,6-difluorocyclohexa-2,4-dien-1-ylidene)-1,7a-dihydroindol-5-yl]-4-ethylimino-1,1,1-trifluorobut-2-en-2-amine

4-[2-(2,6-difluorocyclohexa-2,4-dien-1-ylidene)-1,7a-dihydroindol-5-yl]-4-ethylimino-1,1,1-trifluorobut-2-en-2-amine (PubChem CID 162588769) has the molecular formula C20H18F5N3 and a molecular weight of 395.38 g/mol. Its IUPAC name is 4-[2-(2,6-difluorocyclohexa-2,4-dien-1-ylidene)-1,7a-dihydroindol-5-yl]-4-ethylimino-1,1,1-trifluorobut-2-en-2-amine.

Molecular Properties

Compound Name4-[2-(2,6-difluorocyclohexa-2,4-dien-1-ylidene)-1,7a-dihydroindol-5-yl]-4-ethylimino-1,1,1-trifluorobut-2-en-2-amine
PubChem CID162588769
Molecular FormulaC20H18F5N3
Molecular Weight395.38 g/mol
Exact Mass395.14
IUPAC Name4-[2-(2,6-difluorocyclohexa-2,4-dien-1-ylidene)-1,7a-dihydroindol-5-yl]-4-ethylimino-1,1,1-trifluorobut-2-en-2-amine
SMILESCC/N=C(/C=C(N)C(F)(F)F)C1=CC2=CC(=C3C(F)=CC=CC3F)NC2C=C1
InChIInChI=1S/C20H18F5N3/c1-2-27-16(10-18(26)20(23,24)25)11-6-7-15-12(8-11)9-17(28-15)19-13(21)4-3-5-14(19)22/h3-10,13,15,28H,2,26H2,1H3/b18-10?,19-17?,27-16-
InChIKeyQZSYGKJOWILRST-JCPBHVQFSA-N
XLogP4.26
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,6-difluorocyclohexa-2,4-dien-1-ylidene)-1,7a-dihydroindol-5-yl]-4-ethylimino-1,1,1-trifluorobut-2-en-2-amine?
The IUPAC name of 4-[2-(2,6-difluorocyclohexa-2,4-dien-1-ylidene)-1,7a-dihydroindol-5-yl]-4-ethylimino-1,1,1-trifluorobut-2-en-2-amine (CID 162588769) is 4-[2-(2,6-difluorocyclohexa-2,4-dien-1-ylidene)-1,7a-dihydroindol-5-yl]-4-ethylimino-1,1,1-trifluorobut-2-en-2-amine.
What is the SMILES notation for 4-[2-(2,6-difluorocyclohexa-2,4-dien-1-ylidene)-1,7a-dihydroindol-5-yl]-4-ethylimino-1,1,1-trifluorobut-2-en-2-amine?
The canonical SMILES for 4-[2-(2,6-difluorocyclohexa-2,4-dien-1-ylidene)-1,7a-dihydroindol-5-yl]-4-ethylimino-1,1,1-trifluorobut-2-en-2-amine is CC/N=C(/C=C(N)C(F)(F)F)C1=CC2=CC(=C3C(F)=CC=CC3F)NC2C=C1.
What is the InChIKey of 4-[2-(2,6-difluorocyclohexa-2,4-dien-1-ylidene)-1,7a-dihydroindol-5-yl]-4-ethylimino-1,1,1-trifluorobut-2-en-2-amine?
The InChIKey is QZSYGKJOWILRST-JCPBHVQFSA-N. The full InChI is InChI=1S/C20H18F5N3/c1-2-27-16(10-18(26)20(23,24)25)11-6-7-15-12(8-11)9-17(28-15)19-13(21)4-3-5-14(19)22/h3-10,13,15,28H,2,26H2,1H3/b18-10?,19-17?,27-16-.
What are the key properties of 4-[2-(2,6-difluorocyclohexa-2,4-dien-1-ylidene)-1,7a-dihydroindol-5-yl]-4-ethylimino-1,1,1-trifluorobut-2-en-2-amine?
4-[2-(2,6-difluorocyclohexa-2,4-dien-1-ylidene)-1,7a-dihydroindol-5-yl]-4-ethylimino-1,1,1-trifluorobut-2-en-2-amine has a molecular weight of 395.38 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,6-difluorocyclohexa-2,4-dien-1-ylidene)-1,7a-dihydroindol-5-yl]-4-ethylimino-1,1,1-trifluorobut-2-en-2-amine is sourced from PubChem (CID 162588769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).