4,4,4-trifluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-2-amine

C8H13F3N4 — CID 103777371

IUPAC4,4,4-trifluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-2-amine
SMILESCC(CC(F)(F)F)NCc1nncn1C
InChIInChI=1S/C8H13F3N4/c1-6(3-8(9,10)11)12-4-7-14-13-5-15(7)2/h5-6,12H,3-4H2,1-2H3
InChIKeyFQHJJWRSXFSHHY-UHFFFAOYSA-N
MW222.21 g/mol
LogP1.25
Rot. Bonds4

About 4,4,4-trifluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-2-amine

4,4,4-trifluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-2-amine (PubChem CID 103777371) has the molecular formula C8H13F3N4 and a molecular weight of 222.21 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-2-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-2-amine
PubChem CID103777371
Molecular FormulaC8H13F3N4
Molecular Weight222.21 g/mol
Exact Mass222.11
IUPAC Name4,4,4-trifluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-2-amine
SMILESCC(CC(F)(F)F)NCc1nncn1C
InChIInChI=1S/C8H13F3N4/c1-6(3-8(9,10)11)12-4-7-14-13-5-15(7)2/h5-6,12H,3-4H2,1-2H3
InChIKeyFQHJJWRSXFSHHY-UHFFFAOYSA-N
XLogP1.25
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4,4,4-trifluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]butan-2-amine
CID 115725795
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methoxy-4-methylpentan-2-amine
CID 113260218
1-(2-methylpyrazol-3-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 106757633
N'-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]propanimidamide
CID 77028651
2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-phenylpropan-1-amine
CID 54896093
5-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]benzene-1,3-diol
CID 107706212
4-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]phenol
CID 54896086
(4-methyl-1,2,4-triazol-3-yl)methylhydrazine
CID 130979305
1-(1-methylpiperidin-4-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 54895654
N,N-dimethyl-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]aniline
CID 54895563
2,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-3-oxopropanoic acid
CID 82821195
(1R)-1-(5-bromo-2-fluorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 97230007

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-2-amine?
The IUPAC name of 4,4,4-trifluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-2-amine (CID 103777371) is 4,4,4-trifluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-2-amine.
What is the SMILES notation for 4,4,4-trifluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-2-amine?
The canonical SMILES for 4,4,4-trifluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-2-amine is CC(CC(F)(F)F)NCc1nncn1C.
What is the InChIKey of 4,4,4-trifluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-2-amine?
The InChIKey is FQHJJWRSXFSHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4/c1-6(3-8(9,10)11)12-4-7-14-13-5-15(7)2/h5-6,12H,3-4H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-2-amine?
4,4,4-trifluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-2-amine has a molecular weight of 222.21 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-2-amine is sourced from PubChem (CID 103777371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).