4-(2,2-difluoroethoxy)-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-amine

C9H16F2N4O — CID 103149105

IUPAC4-(2,2-difluoroethoxy)-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-amine
SMILESCn1ncnc1CC(N)CCOCC(F)F
InChIInChI=1S/C9H16F2N4O/c1-15-9(13-6-14-15)4-7(12)2-3-16-5-8(10)11/h6-8H,2-5,12H2,1H3
InChIKeyKYSQHYJXOBHYGN-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.36
Rot. Bonds7

About 4-(2,2-difluoroethoxy)-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-amine

4-(2,2-difluoroethoxy)-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-amine (PubChem CID 103149105) has the molecular formula C9H16F2N4O and a molecular weight of 234.25 g/mol. Its IUPAC name is 4-(2,2-difluoroethoxy)-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-amine.

Molecular Properties

Compound Name4-(2,2-difluoroethoxy)-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-amine
PubChem CID103149105
Molecular FormulaC9H16F2N4O
Molecular Weight234.25 g/mol
Exact Mass234.13
IUPAC Name4-(2,2-difluoroethoxy)-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-amine
SMILESCn1ncnc1CC(N)CCOCC(F)F
InChIInChI=1S/C9H16F2N4O/c1-15-9(13-6-14-15)4-7(12)2-3-16-5-8(10)11/h6-8H,2-5,12H2,1H3
InChIKeyKYSQHYJXOBHYGN-UHFFFAOYSA-N
XLogP0.36
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethoxy)-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-amine?
The IUPAC name of 4-(2,2-difluoroethoxy)-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-amine (CID 103149105) is 4-(2,2-difluoroethoxy)-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-amine.
What is the SMILES notation for 4-(2,2-difluoroethoxy)-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-amine?
The canonical SMILES for 4-(2,2-difluoroethoxy)-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-amine is Cn1ncnc1CC(N)CCOCC(F)F.
What is the InChIKey of 4-(2,2-difluoroethoxy)-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-amine?
The InChIKey is KYSQHYJXOBHYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2N4O/c1-15-9(13-6-14-15)4-7(12)2-3-16-5-8(10)11/h6-8H,2-5,12H2,1H3.
What are the key properties of 4-(2,2-difluoroethoxy)-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-amine?
4-(2,2-difluoroethoxy)-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-amine has a molecular weight of 234.25 g/mol, XLogP of 0.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethoxy)-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-amine is sourced from PubChem (CID 103149105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).