3-(4-azidobut-1-enyl)-5-(trifluoromethyl)aniline

C11H11F3N4 — CID 170485890

IUPAC3-(4-azidobut-1-enyl)-5-(trifluoromethyl)aniline
SMILES[N-]=[N+]=NCCC=Cc1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C11H11F3N4/c12-11(13,14)9-5-8(6-10(15)7-9)3-1-2-4-17-18-16/h1,3,5-7H,2,4,15H2
InChIKeyFSRWYNBEMAXOJM-UHFFFAOYSA-N
MW256.23 g/mol
LogP4.00
Rot. Bonds4

About 3-(4-azidobut-1-enyl)-5-(trifluoromethyl)aniline

3-(4-azidobut-1-enyl)-5-(trifluoromethyl)aniline (PubChem CID 170485890) has the molecular formula C11H11F3N4 and a molecular weight of 256.23 g/mol. Its IUPAC name is 3-(4-azidobut-1-enyl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-(4-azidobut-1-enyl)-5-(trifluoromethyl)aniline
PubChem CID170485890
Molecular FormulaC11H11F3N4
Molecular Weight256.23 g/mol
Exact Mass256.09
IUPAC Name3-(4-azidobut-1-enyl)-5-(trifluoromethyl)aniline
SMILES[N-]=[N+]=NCCC=Cc1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C11H11F3N4/c12-11(13,14)9-5-8(6-10(15)7-9)3-1-2-4-17-18-16/h1,3,5-7H,2,4,15H2
InChIKeyFSRWYNBEMAXOJM-UHFFFAOYSA-N
XLogP4.00
TPSA74.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-azidobut-1-enyl)-5-(trifluoromethyl)benzonitrile
CID 170486143
3-(4-aminobut-1-enyl)-5-(trifluoromethyl)aniline
CID 170487535
5-(4-azidobut-1-enyl)-3-(trifluoromethyl)pyridin-2-amine
CID 170485854
5-(4-azidobut-1-enyl)-2-(trifluoromethyl)pyrimidine
CID 170485602
3-(3-azidoprop-1-enyl)-5-(trifluoromethyl)benzaldehyde
CID 169462541
4-(4-azidobut-1-enyl)-2-fluoroaniline
CID 170484952
(Z)-4-[3,5-bis(trifluoromethyl)phenyl]but-3-en-1-ol
CID 118168632
3-(4-azidobut-1-enyl)-5-fluorobenzonitrile
CID 170485282
1-[4-(4-azidobut-1-enyl)phenyl]-2,2,2-trifluoroethanone
CID 170486101
1-(4-azidobut-1-enyl)-3-chloro-5-methylbenzene
CID 170484805
1-[3-(4-azidobut-1-enyl)phenyl]-2,2,2-trifluoroethanone
CID 170486104
2-amino-5-(4-azidobut-1-enyl)benzonitrile
CID 170485219

Frequently Asked Questions

What is the IUPAC name of 3-(4-azidobut-1-enyl)-5-(trifluoromethyl)aniline?
The IUPAC name of 3-(4-azidobut-1-enyl)-5-(trifluoromethyl)aniline (CID 170485890) is 3-(4-azidobut-1-enyl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-(4-azidobut-1-enyl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-(4-azidobut-1-enyl)-5-(trifluoromethyl)aniline is [N-]=[N+]=NCCC=Cc1cc(N)cc(C(F)(F)F)c1.
What is the InChIKey of 3-(4-azidobut-1-enyl)-5-(trifluoromethyl)aniline?
The InChIKey is FSRWYNBEMAXOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4/c12-11(13,14)9-5-8(6-10(15)7-9)3-1-2-4-17-18-16/h1,3,5-7H,2,4,15H2.
What are the key properties of 3-(4-azidobut-1-enyl)-5-(trifluoromethyl)aniline?
3-(4-azidobut-1-enyl)-5-(trifluoromethyl)aniline has a molecular weight of 256.23 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-azidobut-1-enyl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 170485890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).