1-(4-azidobut-1-enyl)-3-(difluoromethyl)benzene

C11H11F2N3 — CID 170485096

IUPAC1-(4-azidobut-1-enyl)-3-(difluoromethyl)benzene
SMILES[N-]=[N+]=NCCC=Cc1cccc(C(F)F)c1
InChIInChI=1S/C11H11F2N3/c12-11(13)10-6-3-5-9(8-10)4-1-2-7-15-16-14/h1,3-6,8,11H,2,7H2
InChIKeyDNWRVQKTXJNCKD-UHFFFAOYSA-N
MW223.23 g/mol
LogP4.34
Rot. Bonds5

About 1-(4-azidobut-1-enyl)-3-(difluoromethyl)benzene

1-(4-azidobut-1-enyl)-3-(difluoromethyl)benzene (PubChem CID 170485096) has the molecular formula C11H11F2N3 and a molecular weight of 223.23 g/mol. Its IUPAC name is 1-(4-azidobut-1-enyl)-3-(difluoromethyl)benzene.

Molecular Properties

Compound Name1-(4-azidobut-1-enyl)-3-(difluoromethyl)benzene
PubChem CID170485096
Molecular FormulaC11H11F2N3
Molecular Weight223.23 g/mol
Exact Mass223.09
IUPAC Name1-(4-azidobut-1-enyl)-3-(difluoromethyl)benzene
SMILES[N-]=[N+]=NCCC=Cc1cccc(C(F)F)c1
InChIInChI=1S/C11H11F2N3/c12-11(13)10-6-3-5-9(8-10)4-1-2-7-15-16-14/h1,3-6,8,11H,2,7H2
InChIKeyDNWRVQKTXJNCKD-UHFFFAOYSA-N
XLogP4.34
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 54.34
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-[3-(4-azidobut-1-enyl)phenyl]ethanone
CID 170485174
1-(4-azidobut-1-enyl)-3-ethoxybenzene
CID 170485187
1-[3-(4-azidobut-1-enyl)phenyl]-2,2,2-trifluoroethanone
CID 170486104
1-[3-(4-azidobut-1-enyl)phenyl]propan-2-one
CID 170485579
4-(4-azidobut-1-enyl)-2-fluoroaniline
CID 170484952
4-(4-azidobut-1-enyl)-2-fluorobenzaldehyde
CID 170485168
1-(difluoromethyl)-3-[(E)-3-ethylperoxyprop-1-enyl]benzene
CID 23404842
N-[(E)-3-[3-(difluoromethyl)phenyl]prop-2-enyl]-2-methylpropan-1-amine
CID 113329486
4-(4-azidobut-1-enyl)-1-bromo-2-chlorobenzene
CID 170486314
4-(4-azidobut-1-enyl)-2-bromophenol
CID 170486320
1-[5-(4-azidobut-1-enyl)-2-fluorophenyl]ethanone
CID 170485561
2-(4-azidobut-1-enyl)-6-methylpyridine
CID 170484756

Frequently Asked Questions

What is the IUPAC name of 1-(4-azidobut-1-enyl)-3-(difluoromethyl)benzene?
The IUPAC name of 1-(4-azidobut-1-enyl)-3-(difluoromethyl)benzene (CID 170485096) is 1-(4-azidobut-1-enyl)-3-(difluoromethyl)benzene.
What is the SMILES notation for 1-(4-azidobut-1-enyl)-3-(difluoromethyl)benzene?
The canonical SMILES for 1-(4-azidobut-1-enyl)-3-(difluoromethyl)benzene is [N-]=[N+]=NCCC=Cc1cccc(C(F)F)c1.
What is the InChIKey of 1-(4-azidobut-1-enyl)-3-(difluoromethyl)benzene?
The InChIKey is DNWRVQKTXJNCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N3/c12-11(13)10-6-3-5-9(8-10)4-1-2-7-15-16-14/h1,3-6,8,11H,2,7H2.
What are the key properties of 1-(4-azidobut-1-enyl)-3-(difluoromethyl)benzene?
1-(4-azidobut-1-enyl)-3-(difluoromethyl)benzene has a molecular weight of 223.23 g/mol, XLogP of 4.34, 5 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)-3-(difluoromethyl)benzene is sourced from PubChem (CID 170485096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).