2-(3-azidopropylamino)-2-(4-bromo-2-fluorophenyl)acetonitrile

C11H11BrFN5 — CID 66188503

IUPAC2-(3-azidopropylamino)-2-(4-bromo-2-fluorophenyl)acetonitrile
SMILESN#CC(NCCCN=[N+]=[N-])c1ccc(Br)cc1F
InChIInChI=1S/C11H11BrFN5/c12-8-2-3-9(10(13)6-8)11(7-14)16-4-1-5-17-18-15/h2-3,6,11,16H,1,4-5H2
InChIKeyTUMHNXNTCVMTQX-UHFFFAOYSA-N
MW312.15 g/mol
LogP3.44
Rot. Bonds6

About 2-(3-azidopropylamino)-2-(4-bromo-2-fluorophenyl)acetonitrile

2-(3-azidopropylamino)-2-(4-bromo-2-fluorophenyl)acetonitrile (PubChem CID 66188503) has the molecular formula C11H11BrFN5 and a molecular weight of 312.15 g/mol. Its IUPAC name is 2-(3-azidopropylamino)-2-(4-bromo-2-fluorophenyl)acetonitrile.

Molecular Properties

Compound Name2-(3-azidopropylamino)-2-(4-bromo-2-fluorophenyl)acetonitrile
PubChem CID66188503
Molecular FormulaC11H11BrFN5
Molecular Weight312.15 g/mol
Exact Mass311.02
IUPAC Name2-(3-azidopropylamino)-2-(4-bromo-2-fluorophenyl)acetonitrile
SMILESN#CC(NCCCN=[N+]=[N-])c1ccc(Br)cc1F
InChIInChI=1S/C11H11BrFN5/c12-8-2-3-9(10(13)6-8)11(7-14)16-4-1-5-17-18-15/h2-3,6,11,16H,1,4-5H2
InChIKeyTUMHNXNTCVMTQX-UHFFFAOYSA-N
XLogP3.44
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.15
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-(4-bromo-2-fluorophenyl)-2-(propylamino)acetonitrile
CID 43364620
2-(3-azidopropylamino)-2-(5-chloro-2-fluorophenyl)acetonitrile
CID 114843593
2-(3-azidopropylamino)-2-(3,4,5-trifluorophenyl)acetonitrile
CID 66190469
2-(3-azidopropylamino)-2-(3,4-dimethylphenyl)acetonitrile
CID 66190070
2-(3-azidopropylamino)-2-(2-methylphenyl)acetonitrile
CID 66189672
2-(3-azidopropylamino)-2-[2-(trifluoromethyl)phenyl]acetonitrile
CID 66190462
2-(3-azidopropylamino)-2-(3-chlorophenyl)acetonitrile
CID 66189089
2-(4-bromo-2-fluorophenyl)-2-(methylamino)acetonitrile
CID 43364618
3-[(3-azidopropylamino)-cyanomethyl]benzonitrile
CID 66189683
2-(3-azidopropylamino)-2-(2-cyclopropylphenyl)acetonitrile
CID 79982652
2-(3-azidopropylamino)-2-(3-hydroxyphenyl)acetonitrile
CID 66189085
2-(2-azidoethylamino)-2-(3,4,5-trifluorophenyl)acetonitrile
CID 66190376

Frequently Asked Questions

What is the IUPAC name of 2-(3-azidopropylamino)-2-(4-bromo-2-fluorophenyl)acetonitrile?
The IUPAC name of 2-(3-azidopropylamino)-2-(4-bromo-2-fluorophenyl)acetonitrile (CID 66188503) is 2-(3-azidopropylamino)-2-(4-bromo-2-fluorophenyl)acetonitrile.
What is the SMILES notation for 2-(3-azidopropylamino)-2-(4-bromo-2-fluorophenyl)acetonitrile?
The canonical SMILES for 2-(3-azidopropylamino)-2-(4-bromo-2-fluorophenyl)acetonitrile is N#CC(NCCCN=[N+]=[N-])c1ccc(Br)cc1F.
What is the InChIKey of 2-(3-azidopropylamino)-2-(4-bromo-2-fluorophenyl)acetonitrile?
The InChIKey is TUMHNXNTCVMTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFN5/c12-8-2-3-9(10(13)6-8)11(7-14)16-4-1-5-17-18-15/h2-3,6,11,16H,1,4-5H2.
What are the key properties of 2-(3-azidopropylamino)-2-(4-bromo-2-fluorophenyl)acetonitrile?
2-(3-azidopropylamino)-2-(4-bromo-2-fluorophenyl)acetonitrile has a molecular weight of 312.15 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azidopropylamino)-2-(4-bromo-2-fluorophenyl)acetonitrile is sourced from PubChem (CID 66188503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).