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

C12H21F3N4O — CID 103215636

IUPACN-ethyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-amine
SMILESCCNC(COCC(F)(F)F)Cc1ncnn1C(C)C
InChIInChI=1S/C12H21F3N4O/c1-4-16-10(6-20-7-12(13,14)15)5-11-17-8-18-19(11)9(2)3/h8-10,16H,4-7H2,1-3H3
InChIKeyHBDKFWDNUNEYIK-UHFFFAOYSA-N
MW294.32 g/mol
LogP1.96
Rot. Bonds8

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

N-ethyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-amine (PubChem CID 103215636) has the molecular formula C12H21F3N4O and a molecular weight of 294.32 g/mol. Its IUPAC name is N-ethyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-amine.

Molecular Properties

Compound NameN-ethyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-amine
PubChem CID103215636
Molecular FormulaC12H21F3N4O
Molecular Weight294.32 g/mol
Exact Mass294.17
IUPAC NameN-ethyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-amine
SMILESCCNC(COCC(F)(F)F)Cc1ncnn1C(C)C
InChIInChI=1S/C12H21F3N4O/c1-4-16-10(6-20-7-12(13,14)15)5-11-17-8-18-19(11)9(2)3/h8-10,16H,4-7H2,1-3H3
InChIKeyHBDKFWDNUNEYIK-UHFFFAOYSA-N
XLogP1.96
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-amine?
The IUPAC name of N-ethyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-amine (CID 103215636) is N-ethyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-amine.
What is the SMILES notation for N-ethyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-amine?
The canonical SMILES for N-ethyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-amine is CCNC(COCC(F)(F)F)Cc1ncnn1C(C)C.
What is the InChIKey of N-ethyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-amine?
The InChIKey is HBDKFWDNUNEYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N4O/c1-4-16-10(6-20-7-12(13,14)15)5-11-17-8-18-19(11)9(2)3/h8-10,16H,4-7H2,1-3H3.
What are the key properties of N-ethyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-amine?
N-ethyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-amine has a molecular weight of 294.32 g/mol, XLogP of 1.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-amine is sourced from PubChem (CID 103215636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).