2-(3-fluorophenyl)-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine

C15H21FN4 — CID 114872762

IUPAC2-(3-fluorophenyl)-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine
SMILESCCC(N)(Cc1ncnn1C(C)C)c1cccc(F)c1
InChIInChI=1S/C15H21FN4/c1-4-15(17,12-6-5-7-13(16)8-12)9-14-18-10-19-20(14)11(2)3/h5-8,10-11H,4,9,17H2,1-3H3
InChIKeyVAOAXSFUNDTANY-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.80
Rot. Bonds5

About 2-(3-fluorophenyl)-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine

2-(3-fluorophenyl)-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine (PubChem CID 114872762) has the molecular formula C15H21FN4 and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine.

Molecular Properties

Compound Name2-(3-fluorophenyl)-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine
PubChem CID114872762
Molecular FormulaC15H21FN4
Molecular Weight276.36 g/mol
Exact Mass276.18
IUPAC Name2-(3-fluorophenyl)-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine
SMILESCCC(N)(Cc1ncnn1C(C)C)c1cccc(F)c1
InChIInChI=1S/C15H21FN4/c1-4-15(17,12-6-5-7-13(16)8-12)9-14-18-10-19-20(14)11(2)3/h5-8,10-11H,4,9,17H2,1-3H3
InChIKeyVAOAXSFUNDTANY-UHFFFAOYSA-N
XLogP2.80
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-fluorophenyl)-1-(4-propan-2-ylphenyl)butan-2-amine
CID 114872632
2-(3-fluorophenyl)-1-(4-methyl-1,3-thiazol-2-yl)butan-2-amine
CID 114872618
2-(3-fluorophenyl)-1-pyridin-3-ylbutan-2-amine
CID 114872773
1-(2-chlorophenyl)-2-(3-fluorophenyl)butan-2-amine
CID 114872708
1-(2-ethyl-1,2,4-triazol-3-yl)-2-(3-fluorophenyl)butan-2-ol
CID 114872482
1-(3-bromo-5-fluorophenyl)-2-(3-fluorophenyl)butan-2-amine
CID 114872661
2-(3-fluorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol
CID 79449892
5-[[3-(3-fluorophenyl)azetidin-3-yl]methyl]-1-propan-2-yl-1,2,4-triazole
CID 79460484
2-ethoxycarbonyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanoic acid
CID 103974479
[1-(5-fluoro-2-methylphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethyl]hydrazine
CID 105211662
2-(2-methylphenyl)-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol
CID 79444656
2-(4-bromophenyl)-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol
CID 79445514

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine?
The IUPAC name of 2-(3-fluorophenyl)-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine (CID 114872762) is 2-(3-fluorophenyl)-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine.
What is the SMILES notation for 2-(3-fluorophenyl)-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine?
The canonical SMILES for 2-(3-fluorophenyl)-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine is CCC(N)(Cc1ncnn1C(C)C)c1cccc(F)c1.
What is the InChIKey of 2-(3-fluorophenyl)-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine?
The InChIKey is VAOAXSFUNDTANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN4/c1-4-15(17,12-6-5-7-13(16)8-12)9-14-18-10-19-20(14)11(2)3/h5-8,10-11H,4,9,17H2,1-3H3.
What are the key properties of 2-(3-fluorophenyl)-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine?
2-(3-fluorophenyl)-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine has a molecular weight of 276.36 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine is sourced from PubChem (CID 114872762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).