2-[4-(fluoromethyl)triazol-1-yl]aniline

C9H9FN4 — CID 119053805

IUPAC2-[4-(fluoromethyl)triazol-1-yl]aniline
SMILESNc1ccccc1-n1cc(CF)nn1
InChIInChI=1S/C9H9FN4/c10-5-7-6-14(13-12-7)9-4-2-1-3-8(9)11/h1-4,6H,5,11H2
InChIKeyVXLUZFAVIRQPEW-UHFFFAOYSA-N
MW192.20 g/mol
LogP1.32
Rot. Bonds2

About 2-[4-(fluoromethyl)triazol-1-yl]aniline

2-[4-(fluoromethyl)triazol-1-yl]aniline (PubChem CID 119053805) has the molecular formula C9H9FN4 and a molecular weight of 192.20 g/mol. Its IUPAC name is 2-[4-(fluoromethyl)triazol-1-yl]aniline.

Molecular Properties

Compound Name2-[4-(fluoromethyl)triazol-1-yl]aniline
PubChem CID119053805
Molecular FormulaC9H9FN4
Molecular Weight192.20 g/mol
Exact Mass192.08
IUPAC Name2-[4-(fluoromethyl)triazol-1-yl]aniline
SMILESNc1ccccc1-n1cc(CF)nn1
InChIInChI=1S/C9H9FN4/c10-5-7-6-14(13-12-7)9-4-2-1-3-8(9)11/h1-4,6H,5,11H2
InChIKeyVXLUZFAVIRQPEW-UHFFFAOYSA-N
XLogP1.32
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.20
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(fluoromethyl)triazol-1-yl]aniline?
The IUPAC name of 2-[4-(fluoromethyl)triazol-1-yl]aniline (CID 119053805) is 2-[4-(fluoromethyl)triazol-1-yl]aniline.
What is the SMILES notation for 2-[4-(fluoromethyl)triazol-1-yl]aniline?
The canonical SMILES for 2-[4-(fluoromethyl)triazol-1-yl]aniline is Nc1ccccc1-n1cc(CF)nn1.
What is the InChIKey of 2-[4-(fluoromethyl)triazol-1-yl]aniline?
The InChIKey is VXLUZFAVIRQPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN4/c10-5-7-6-14(13-12-7)9-4-2-1-3-8(9)11/h1-4,6H,5,11H2.
What are the key properties of 2-[4-(fluoromethyl)triazol-1-yl]aniline?
2-[4-(fluoromethyl)triazol-1-yl]aniline has a molecular weight of 192.20 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(fluoromethyl)triazol-1-yl]aniline is sourced from PubChem (CID 119053805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).