1-[3-azido-1-(4-chlorophenyl)butan-2-yl]-3-fluorobenzene

C16H15ClFN3 — CID 22270368

IUPAC1-[3-azido-1-(4-chlorophenyl)butan-2-yl]-3-fluorobenzene
SMILESCC(N=[N+]=[N-])C(Cc1ccc(Cl)cc1)c1cccc(F)c1
InChIInChI=1S/C16H15ClFN3/c1-11(20-21-19)16(13-3-2-4-15(18)10-13)9-12-5-7-14(17)8-6-12/h2-8,10-11,16H,9H2,1H3
InChIKeyGJCONQDSCLJQTK-UHFFFAOYSA-N
MW303.77 g/mol
LogP5.50
Rot. Bonds5

About 1-[3-azido-1-(4-chlorophenyl)butan-2-yl]-3-fluorobenzene

1-[3-azido-1-(4-chlorophenyl)butan-2-yl]-3-fluorobenzene (PubChem CID 22270368) has the molecular formula C16H15ClFN3 and a molecular weight of 303.77 g/mol. Its IUPAC name is 1-[3-azido-1-(4-chlorophenyl)butan-2-yl]-3-fluorobenzene.

Molecular Properties

Compound Name1-[3-azido-1-(4-chlorophenyl)butan-2-yl]-3-fluorobenzene
PubChem CID22270368
Molecular FormulaC16H15ClFN3
Molecular Weight303.77 g/mol
Exact Mass303.09
IUPAC Name1-[3-azido-1-(4-chlorophenyl)butan-2-yl]-3-fluorobenzene
SMILESCC(N=[N+]=[N-])C(Cc1ccc(Cl)cc1)c1cccc(F)c1
InChIInChI=1S/C16H15ClFN3/c1-11(20-21-19)16(13-3-2-4-15(18)10-13)9-12-5-7-14(17)8-6-12/h2-8,10-11,16H,9H2,1H3
InChIKeyGJCONQDSCLJQTK-UHFFFAOYSA-N
XLogP5.50
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.77
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Frequently Asked Questions

What is the IUPAC name of 1-[3-azido-1-(4-chlorophenyl)butan-2-yl]-3-fluorobenzene?
The IUPAC name of 1-[3-azido-1-(4-chlorophenyl)butan-2-yl]-3-fluorobenzene (CID 22270368) is 1-[3-azido-1-(4-chlorophenyl)butan-2-yl]-3-fluorobenzene.
What is the SMILES notation for 1-[3-azido-1-(4-chlorophenyl)butan-2-yl]-3-fluorobenzene?
The canonical SMILES for 1-[3-azido-1-(4-chlorophenyl)butan-2-yl]-3-fluorobenzene is CC(N=[N+]=[N-])C(Cc1ccc(Cl)cc1)c1cccc(F)c1.
What is the InChIKey of 1-[3-azido-1-(4-chlorophenyl)butan-2-yl]-3-fluorobenzene?
The InChIKey is GJCONQDSCLJQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN3/c1-11(20-21-19)16(13-3-2-4-15(18)10-13)9-12-5-7-14(17)8-6-12/h2-8,10-11,16H,9H2,1H3.
What are the key properties of 1-[3-azido-1-(4-chlorophenyl)butan-2-yl]-3-fluorobenzene?
1-[3-azido-1-(4-chlorophenyl)butan-2-yl]-3-fluorobenzene has a molecular weight of 303.77 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-azido-1-(4-chlorophenyl)butan-2-yl]-3-fluorobenzene is sourced from PubChem (CID 22270368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).