4-[1-[2-(fluoromethyl)-3,3-dimethylbutyl]triazol-4-yl]aniline

C15H21FN4 — CID 134317063

IUPAC4-[1-[2-(fluoromethyl)-3,3-dimethylbutyl]triazol-4-yl]aniline
SMILESCC(C)(C)C(CF)Cn1cc(-c2ccc(N)cc2)nn1
InChIInChI=1S/C15H21FN4/c1-15(2,3)12(8-16)9-20-10-14(18-19-20)11-4-6-13(17)7-5-11/h4-7,10,12H,8-9,17H2,1-3H3
InChIKeyWQSHALNHFWUXFQ-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.16
Rot. Bonds4

About 4-[1-[2-(fluoromethyl)-3,3-dimethylbutyl]triazol-4-yl]aniline

4-[1-[2-(fluoromethyl)-3,3-dimethylbutyl]triazol-4-yl]aniline (PubChem CID 134317063) has the molecular formula C15H21FN4 and a molecular weight of 276.36 g/mol. Its IUPAC name is 4-[1-[2-(fluoromethyl)-3,3-dimethylbutyl]triazol-4-yl]aniline.

Molecular Properties

Compound Name4-[1-[2-(fluoromethyl)-3,3-dimethylbutyl]triazol-4-yl]aniline
PubChem CID134317063
Molecular FormulaC15H21FN4
Molecular Weight276.36 g/mol
Exact Mass276.18
IUPAC Name4-[1-[2-(fluoromethyl)-3,3-dimethylbutyl]triazol-4-yl]aniline
SMILESCC(C)(C)C(CF)Cn1cc(-c2ccc(N)cc2)nn1
InChIInChI=1S/C15H21FN4/c1-15(2,3)12(8-16)9-20-10-14(18-19-20)11-4-6-13(17)7-5-11/h4-7,10,12H,8-9,17H2,1-3H3
InChIKeyWQSHALNHFWUXFQ-UHFFFAOYSA-N
XLogP3.16
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.16
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 4-[1-[2-(fluoromethyl)-3,3-dimethylbutyl]triazol-4-yl]aniline?
The IUPAC name of 4-[1-[2-(fluoromethyl)-3,3-dimethylbutyl]triazol-4-yl]aniline (CID 134317063) is 4-[1-[2-(fluoromethyl)-3,3-dimethylbutyl]triazol-4-yl]aniline.
What is the SMILES notation for 4-[1-[2-(fluoromethyl)-3,3-dimethylbutyl]triazol-4-yl]aniline?
The canonical SMILES for 4-[1-[2-(fluoromethyl)-3,3-dimethylbutyl]triazol-4-yl]aniline is CC(C)(C)C(CF)Cn1cc(-c2ccc(N)cc2)nn1.
What is the InChIKey of 4-[1-[2-(fluoromethyl)-3,3-dimethylbutyl]triazol-4-yl]aniline?
The InChIKey is WQSHALNHFWUXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN4/c1-15(2,3)12(8-16)9-20-10-14(18-19-20)11-4-6-13(17)7-5-11/h4-7,10,12H,8-9,17H2,1-3H3.
What are the key properties of 4-[1-[2-(fluoromethyl)-3,3-dimethylbutyl]triazol-4-yl]aniline?
4-[1-[2-(fluoromethyl)-3,3-dimethylbutyl]triazol-4-yl]aniline has a molecular weight of 276.36 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(fluoromethyl)-3,3-dimethylbutyl]triazol-4-yl]aniline is sourced from PubChem (CID 134317063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).