5-[(E)-3-aminoprop-1-enyl]-2,3-difluoroaniline

C9H10F2N2 — CID 115111057

IUPAC5-[(E)-3-aminoprop-1-enyl]-2,3-difluoroaniline
SMILESNC/C=C/c1cc(N)c(F)c(F)c1
InChIInChI=1S/C9H10F2N2/c10-7-4-6(2-1-3-12)5-8(13)9(7)11/h1-2,4-5H,3,12-13H2/b2-1+
InChIKeyZDQKJKSAWVOJOX-OWOJBTEDSA-N
MW184.19 g/mol
LogP1.52
Rot. Bonds2

About 5-[(E)-3-aminoprop-1-enyl]-2,3-difluoroaniline

5-[(E)-3-aminoprop-1-enyl]-2,3-difluoroaniline (PubChem CID 115111057) has the molecular formula C9H10F2N2 and a molecular weight of 184.19 g/mol. Its IUPAC name is 5-[(E)-3-aminoprop-1-enyl]-2,3-difluoroaniline.

Molecular Properties

Compound Name5-[(E)-3-aminoprop-1-enyl]-2,3-difluoroaniline
PubChem CID115111057
Molecular FormulaC9H10F2N2
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name5-[(E)-3-aminoprop-1-enyl]-2,3-difluoroaniline
SMILESNC/C=C/c1cc(N)c(F)c(F)c1
InChIInChI=1S/C9H10F2N2/c10-7-4-6(2-1-3-12)5-8(13)9(7)11/h1-2,4-5H,3,12-13H2/b2-1+
InChIKeyZDQKJKSAWVOJOX-OWOJBTEDSA-N
XLogP1.52
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-bromo-4,5-difluorophenyl)prop-2-en-1-amine
CID 117372631
(E)-3-(3,5-difluoro-4-methylphenyl)prop-2-en-1-amine
CID 117279410
5-[(E)-3-aminoprop-1-enyl]-2,3-difluoro-N,N-dimethylaniline
CID 115111094
4-(3-aminoprop-1-enyl)-2,6-difluorobenzaldehyde
CID 169463839
(E)-3-(3,5-difluorophenyl)prop-2-en-1-amine
CID 82668283
3-(3,4,5-trifluorophenyl)prop-2-en-1-ol
CID 79334205
(E)-3-(3-fluoro-4-methylsulfonylphenyl)prop-2-en-1-amine
CID 117330415
(E)-3-(3-bromo-4-fluoro-5-methylphenyl)prop-2-en-1-amine
CID 117361697
3-(3-fluoro-4-hydrazinylphenyl)prop-2-en-1-amine
CID 169463504
3-(3-aminoprop-1-enyl)-5-fluorobenzaldehyde
CID 169463470
(E)-3-(3-bromo-4-fluorophenyl)prop-2-en-1-amine
CID 63969673
(E)-3-(3-chloro-2,4,6-trifluorophenyl)prop-2-en-1-amine
CID 117317236

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-aminoprop-1-enyl]-2,3-difluoroaniline?
The IUPAC name of 5-[(E)-3-aminoprop-1-enyl]-2,3-difluoroaniline (CID 115111057) is 5-[(E)-3-aminoprop-1-enyl]-2,3-difluoroaniline.
What is the SMILES notation for 5-[(E)-3-aminoprop-1-enyl]-2,3-difluoroaniline?
The canonical SMILES for 5-[(E)-3-aminoprop-1-enyl]-2,3-difluoroaniline is NC/C=C/c1cc(N)c(F)c(F)c1.
What is the InChIKey of 5-[(E)-3-aminoprop-1-enyl]-2,3-difluoroaniline?
The InChIKey is ZDQKJKSAWVOJOX-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H10F2N2/c10-7-4-6(2-1-3-12)5-8(13)9(7)11/h1-2,4-5H,3,12-13H2/b2-1+.
What are the key properties of 5-[(E)-3-aminoprop-1-enyl]-2,3-difluoroaniline?
5-[(E)-3-aminoprop-1-enyl]-2,3-difluoroaniline has a molecular weight of 184.19 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-aminoprop-1-enyl]-2,3-difluoroaniline is sourced from PubChem (CID 115111057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).