1-(azidomethyl)-4-(difluoromethylsulfanyl)benzene

C8H7F2N3S — CID 152694403

IUPAC1-(azidomethyl)-4-(difluoromethylsulfanyl)benzene
SMILES[N-]=[N+]=NCc1ccc(SC(F)F)cc1
InChIInChI=1S/C8H7F2N3S/c9-8(10)14-7-3-1-6(2-4-7)5-12-13-11/h1-4,8H,5H2
InChIKeyZQFYEVLMEZWKLW-UHFFFAOYSA-N
MW215.23 g/mol
LogP3.81
Rot. Bonds4

About 1-(azidomethyl)-4-(difluoromethylsulfanyl)benzene

1-(azidomethyl)-4-(difluoromethylsulfanyl)benzene (PubChem CID 152694403) has the molecular formula C8H7F2N3S and a molecular weight of 215.23 g/mol. Its IUPAC name is 1-(azidomethyl)-4-(difluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name1-(azidomethyl)-4-(difluoromethylsulfanyl)benzene
PubChem CID152694403
Molecular FormulaC8H7F2N3S
Molecular Weight215.23 g/mol
Exact Mass215.03
IUPAC Name1-(azidomethyl)-4-(difluoromethylsulfanyl)benzene
SMILES[N-]=[N+]=NCc1ccc(SC(F)F)cc1
InChIInChI=1S/C8H7F2N3S/c9-8(10)14-7-3-1-6(2-4-7)5-12-13-11/h1-4,8H,5H2
InChIKeyZQFYEVLMEZWKLW-UHFFFAOYSA-N
XLogP3.81
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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-(chloromethyl)-4-(difluoromethylsulfanyl)benzene
CID 14674272
1-(azidomethyl)-4-(chloromethyl)benzene
CID 102388598
4-(azidomethyl)benzaldehyde
CID 57444853
2-[4-(azidomethyl)phenyl]propanal
CID 123611032
1-(azidomethyl)-4-isothiocyanatobenzene
CID 151143822
1-(azidomethyl)-4-[2-[4-(azidomethyl)phenyl]-1,2-diphenylethenyl]benzene
CID 72565768
N-[[4-(azidomethyl)phenyl]methylidene]hydroxylamine
CID 76540150
(NZ)-N-[1-[4-(azidomethyl)phenyl]ethylidene]hydroxylamine
CID 59667984
N-[[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]methyl]propan-1-amine
CID 63424924
N-[[4-(azidomethyl)phenyl]methyl]-N-methyl-1-phenylmethanamine
CID 53231791
2,15-bis(azidomethyl)hexahelicene
CID 122363421
1-(2-azidoethyl)-4-fluorobenzene
CID 59667428

Frequently Asked Questions

What is the IUPAC name of 1-(azidomethyl)-4-(difluoromethylsulfanyl)benzene?
The IUPAC name of 1-(azidomethyl)-4-(difluoromethylsulfanyl)benzene (CID 152694403) is 1-(azidomethyl)-4-(difluoromethylsulfanyl)benzene.
What is the SMILES notation for 1-(azidomethyl)-4-(difluoromethylsulfanyl)benzene?
The canonical SMILES for 1-(azidomethyl)-4-(difluoromethylsulfanyl)benzene is [N-]=[N+]=NCc1ccc(SC(F)F)cc1.
What is the InChIKey of 1-(azidomethyl)-4-(difluoromethylsulfanyl)benzene?
The InChIKey is ZQFYEVLMEZWKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F2N3S/c9-8(10)14-7-3-1-6(2-4-7)5-12-13-11/h1-4,8H,5H2.
What are the key properties of 1-(azidomethyl)-4-(difluoromethylsulfanyl)benzene?
1-(azidomethyl)-4-(difluoromethylsulfanyl)benzene has a molecular weight of 215.23 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azidomethyl)-4-(difluoromethylsulfanyl)benzene is sourced from PubChem (CID 152694403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).