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

C12H21F3N4O — CID 103216256

IUPACN-[1-(3-propyltriazol-4-yl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
SMILESCCCNC(COCC(F)(F)F)c1cnnn1CCC
InChIInChI=1S/C12H21F3N4O/c1-3-5-16-10(8-20-9-12(13,14)15)11-7-17-18-19(11)6-4-2/h7,10,16H,3-6,8-9H2,1-2H3
InChIKeySKBZVHONNPADHR-UHFFFAOYSA-N
MW294.32 g/mol
LogP2.31
Rot. Bonds9

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

N-[1-(3-propyltriazol-4-yl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine (PubChem CID 103216256) has the molecular formula C12H21F3N4O and a molecular weight of 294.32 g/mol. Its IUPAC name is N-[1-(3-propyltriazol-4-yl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(3-propyltriazol-4-yl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
PubChem CID103216256
Molecular FormulaC12H21F3N4O
Molecular Weight294.32 g/mol
Exact Mass294.17
IUPAC NameN-[1-(3-propyltriazol-4-yl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
SMILESCCCNC(COCC(F)(F)F)c1cnnn1CCC
InChIInChI=1S/C12H21F3N4O/c1-3-5-16-10(8-20-9-12(13,14)15)11-7-17-18-19(11)6-4-2/h7,10,16H,3-6,8-9H2,1-2H3
InChIKeySKBZVHONNPADHR-UHFFFAOYSA-N
XLogP2.31
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-propyltriazol-4-yl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine?
The IUPAC name of N-[1-(3-propyltriazol-4-yl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine (CID 103216256) is N-[1-(3-propyltriazol-4-yl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(3-propyltriazol-4-yl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(3-propyltriazol-4-yl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine is CCCNC(COCC(F)(F)F)c1cnnn1CCC.
What is the InChIKey of N-[1-(3-propyltriazol-4-yl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine?
The InChIKey is SKBZVHONNPADHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N4O/c1-3-5-16-10(8-20-9-12(13,14)15)11-7-17-18-19(11)6-4-2/h7,10,16H,3-6,8-9H2,1-2H3.
What are the key properties of N-[1-(3-propyltriazol-4-yl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine?
N-[1-(3-propyltriazol-4-yl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine has a molecular weight of 294.32 g/mol, XLogP of 2.31, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-propyltriazol-4-yl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine is sourced from PubChem (CID 103216256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).