1-[1-(2,3-difluoro-6-nitrophenyl)triazol-4-yl]propan-1-amine

C11H11F2N5O2 — CID 106227425

IUPAC1-[1-(2,3-difluoro-6-nitrophenyl)triazol-4-yl]propan-1-amine
SMILESCCC(N)c1cn(-c2c([N+](=O)[O-])ccc(F)c2F)nn1
InChIInChI=1S/C11H11F2N5O2/c1-2-7(14)8-5-17(16-15-8)11-9(18(19)20)4-3-6(12)10(11)13/h3-5,7H,2,14H2,1H3
InChIKeyNWBGABCPDOAUOM-UHFFFAOYSA-N
MW283.24 g/mol
LogP1.86
Rot. Bonds4

About 1-[1-(2,3-difluoro-6-nitrophenyl)triazol-4-yl]propan-1-amine

1-[1-(2,3-difluoro-6-nitrophenyl)triazol-4-yl]propan-1-amine (PubChem CID 106227425) has the molecular formula C11H11F2N5O2 and a molecular weight of 283.24 g/mol. Its IUPAC name is 1-[1-(2,3-difluoro-6-nitrophenyl)triazol-4-yl]propan-1-amine.

Molecular Properties

Compound Name1-[1-(2,3-difluoro-6-nitrophenyl)triazol-4-yl]propan-1-amine
PubChem CID106227425
Molecular FormulaC11H11F2N5O2
Molecular Weight283.24 g/mol
Exact Mass283.09
IUPAC Name1-[1-(2,3-difluoro-6-nitrophenyl)triazol-4-yl]propan-1-amine
SMILESCCC(N)c1cn(-c2c([N+](=O)[O-])ccc(F)c2F)nn1
InChIInChI=1S/C11H11F2N5O2/c1-2-7(14)8-5-17(16-15-8)11-9(18(19)20)4-3-6(12)10(11)13/h3-5,7H,2,14H2,1H3
InChIKeyNWBGABCPDOAUOM-UHFFFAOYSA-N
XLogP1.86
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106227272
1-[1-(5-chloro-2-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106226959
1-[1-(2-fluoro-6-nitrophenyl)triazol-4-yl]butan-1-amine
CID 106227245
1-[1-(4-fluoro-2-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106226952
1-[1-(5-chloro-2-nitrophenyl)triazol-4-yl]butan-1-amine
CID 106226958
1-[1-(2-fluoro-4-nitrophenyl)triazol-4-yl]butan-1-amine
CID 106227084
1-[1-(2,3,4-trifluorophenyl)triazol-4-yl]butan-1-amine
CID 106226734
1-[1-(3-chloro-2-fluorophenyl)triazol-4-yl]propan-1-amine
CID 106226838
1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]propan-1-amine
CID 106227889
1-(4-fluoro-3-nitrophenyl)propan-1-amine
CID 55272353
1-[1-(4-ethylphenyl)triazol-4-yl]propan-1-amine
CID 114160847
2,3-difluoro-N-methyl-6-nitro-N-pentan-3-ylaniline
CID 114281571

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-difluoro-6-nitrophenyl)triazol-4-yl]propan-1-amine?
The IUPAC name of 1-[1-(2,3-difluoro-6-nitrophenyl)triazol-4-yl]propan-1-amine (CID 106227425) is 1-[1-(2,3-difluoro-6-nitrophenyl)triazol-4-yl]propan-1-amine.
What is the SMILES notation for 1-[1-(2,3-difluoro-6-nitrophenyl)triazol-4-yl]propan-1-amine?
The canonical SMILES for 1-[1-(2,3-difluoro-6-nitrophenyl)triazol-4-yl]propan-1-amine is CCC(N)c1cn(-c2c([N+](=O)[O-])ccc(F)c2F)nn1.
What is the InChIKey of 1-[1-(2,3-difluoro-6-nitrophenyl)triazol-4-yl]propan-1-amine?
The InChIKey is NWBGABCPDOAUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N5O2/c1-2-7(14)8-5-17(16-15-8)11-9(18(19)20)4-3-6(12)10(11)13/h3-5,7H,2,14H2,1H3.
What are the key properties of 1-[1-(2,3-difluoro-6-nitrophenyl)triazol-4-yl]propan-1-amine?
1-[1-(2,3-difluoro-6-nitrophenyl)triazol-4-yl]propan-1-amine has a molecular weight of 283.24 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-difluoro-6-nitrophenyl)triazol-4-yl]propan-1-amine is sourced from PubChem (CID 106227425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).