N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine

C10H17F3N4O — CID 80681953

IUPACN-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCn1cnc(CCNCCCOCC(F)(F)F)n1
InChIInChI=1S/C10H17F3N4O/c1-17-8-15-9(16-17)3-5-14-4-2-6-18-7-10(11,12)13/h8,14H,2-7H2,1H3
InChIKeyJHQUKCHYVFDDFD-UHFFFAOYSA-N
MW266.27 g/mol
LogP0.92
Rot. Bonds8

About N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine

N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine (PubChem CID 80681953) has the molecular formula C10H17F3N4O and a molecular weight of 266.27 g/mol. Its IUPAC name is N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine.

Molecular Properties

Compound NameN-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
PubChem CID80681953
Molecular FormulaC10H17F3N4O
Molecular Weight266.27 g/mol
Exact Mass266.14
IUPAC NameN-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCn1cnc(CCNCCCOCC(F)(F)F)n1
InChIInChI=1S/C10H17F3N4O/c1-17-8-15-9(16-17)3-5-14-4-2-6-18-7-10(11,12)13/h8,14H,2-7H2,1H3
InChIKeyJHQUKCHYVFDDFD-UHFFFAOYSA-N
XLogP0.92
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 50.92
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 N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The IUPAC name of N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine (CID 80681953) is N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine.
What is the SMILES notation for N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The canonical SMILES for N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine is Cn1cnc(CCNCCCOCC(F)(F)F)n1.
What is the InChIKey of N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The InChIKey is JHQUKCHYVFDDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N4O/c1-17-8-15-9(16-17)3-5-14-4-2-6-18-7-10(11,12)13/h8,14H,2-7H2,1H3.
What are the key properties of N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine?
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine has a molecular weight of 266.27 g/mol, XLogP of 0.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine is sourced from PubChem (CID 80681953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).