1-(4-azidobut-1-enyl)-4-chloro-2-(trifluoromethyl)benzene

C11H9ClF3N3 — CID 170485757

IUPAC1-(4-azidobut-1-enyl)-4-chloro-2-(trifluoromethyl)benzene
SMILES[N-]=[N+]=NCCC=Cc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C11H9ClF3N3/c12-9-5-4-8(3-1-2-6-17-18-16)10(7-9)11(13,14)15/h1,3-5,7H,2,6H2
InChIKeyZNIHGPCSBYPNNU-UHFFFAOYSA-N
MW275.66 g/mol
LogP5.07
Rot. Bonds4

About 1-(4-azidobut-1-enyl)-4-chloro-2-(trifluoromethyl)benzene

1-(4-azidobut-1-enyl)-4-chloro-2-(trifluoromethyl)benzene (PubChem CID 170485757) has the molecular formula C11H9ClF3N3 and a molecular weight of 275.66 g/mol. Its IUPAC name is 1-(4-azidobut-1-enyl)-4-chloro-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(4-azidobut-1-enyl)-4-chloro-2-(trifluoromethyl)benzene
PubChem CID170485757
Molecular FormulaC11H9ClF3N3
Molecular Weight275.66 g/mol
Exact Mass275.04
IUPAC Name1-(4-azidobut-1-enyl)-4-chloro-2-(trifluoromethyl)benzene
SMILES[N-]=[N+]=NCCC=Cc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C11H9ClF3N3/c12-9-5-4-8(3-1-2-6-17-18-16)10(7-9)11(13,14)15/h1,3-5,7H,2,6H2
InChIKeyZNIHGPCSBYPNNU-UHFFFAOYSA-N
XLogP5.07
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.66
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-(4-azidobut-1-enyl)-4-chloro-2-methoxybenzene
CID 170485144
2-(4-azidobut-1-enyl)-5-chlorobenzoic acid
CID 170485519
2-(4-azidobut-1-enyl)-4-chlorobenzonitrile
CID 170485285
1-(3-azidoprop-1-enyl)-4-fluoro-2-(trifluoromethyl)benzene
CID 169462199
4-(3-azidoprop-1-enyl)-2-fluoro-5-(trifluoromethyl)aniline
CID 169462574
2-(3-azidoprop-1-enyl)-5-chlorophenol
CID 169461367
5-(4-azidobut-1-enyl)-3-(trifluoromethyl)pyridin-2-amine
CID 170485854
3-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 169483865
2-(4-azidobut-1-enyl)-5-methylbenzaldehyde
CID 170485179
1-(4-azidobut-1-enyl)-3-chloro-5-methylbenzene
CID 170484805
4-(4-azidobut-1-enyl)-3-fluorobenzenesulfonamide
CID 170485921
[3-(4-azidobut-1-enyl)-4-chlorophenyl]methanol
CID 170485156

Frequently Asked Questions

What is the IUPAC name of 1-(4-azidobut-1-enyl)-4-chloro-2-(trifluoromethyl)benzene?
The IUPAC name of 1-(4-azidobut-1-enyl)-4-chloro-2-(trifluoromethyl)benzene (CID 170485757) is 1-(4-azidobut-1-enyl)-4-chloro-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(4-azidobut-1-enyl)-4-chloro-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-(4-azidobut-1-enyl)-4-chloro-2-(trifluoromethyl)benzene is [N-]=[N+]=NCCC=Cc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 1-(4-azidobut-1-enyl)-4-chloro-2-(trifluoromethyl)benzene?
The InChIKey is ZNIHGPCSBYPNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3N3/c12-9-5-4-8(3-1-2-6-17-18-16)10(7-9)11(13,14)15/h1,3-5,7H,2,6H2.
What are the key properties of 1-(4-azidobut-1-enyl)-4-chloro-2-(trifluoromethyl)benzene?
1-(4-azidobut-1-enyl)-4-chloro-2-(trifluoromethyl)benzene has a molecular weight of 275.66 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-azidobut-1-enyl)-4-chloro-2-(trifluoromethyl)benzene is sourced from PubChem (CID 170485757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).