N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine

C12H19F3N2OS — CID 61491347

IUPACN-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCc1nc(C)c(C(C)NCCCOCC(F)(F)F)s1
InChIInChI=1S/C12H19F3N2OS/c1-8(11-9(2)17-10(3)19-11)16-5-4-6-18-7-12(13,14)15/h8,16H,4-7H2,1-3H3
InChIKeyRTXKYBJFNCZLQJ-UHFFFAOYSA-N
MW296.36 g/mol
LogP3.38
Rot. Bonds7

About N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine

N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine (PubChem CID 61491347) has the molecular formula C12H19F3N2OS and a molecular weight of 296.36 g/mol. Its IUPAC name is N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine.

Molecular Properties

Compound NameN-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
PubChem CID61491347
Molecular FormulaC12H19F3N2OS
Molecular Weight296.36 g/mol
Exact Mass296.12
IUPAC NameN-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCc1nc(C)c(C(C)NCCCOCC(F)(F)F)s1
InChIInChI=1S/C12H19F3N2OS/c1-8(11-9(2)17-10(3)19-11)16-5-4-6-18-7-12(13,14)15/h8,16H,4-7H2,1-3H3
InChIKeyRTXKYBJFNCZLQJ-UHFFFAOYSA-N
XLogP3.38
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The IUPAC name of N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine (CID 61491347) is N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine.
What is the SMILES notation for N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The canonical SMILES for N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine is Cc1nc(C)c(C(C)NCCCOCC(F)(F)F)s1.
What is the InChIKey of N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The InChIKey is RTXKYBJFNCZLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2OS/c1-8(11-9(2)17-10(3)19-11)16-5-4-6-18-7-12(13,14)15/h8,16H,4-7H2,1-3H3.
What are the key properties of N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine?
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine has a molecular weight of 296.36 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine is sourced from PubChem (CID 61491347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).