N-propyl-1-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine

C12H19F3N2OS — CID 103148702

IUPACN-propyl-1-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCCCNC(CCOCC(F)(F)F)Cc1nccs1
InChIInChI=1S/C12H19F3N2OS/c1-2-4-16-10(8-11-17-5-7-19-11)3-6-18-9-12(13,14)15/h5,7,10,16H,2-4,6,8-9H2,1H3
InChIKeySVPQWGIGFWDMPX-UHFFFAOYSA-N
MW296.36 g/mol
LogP3.02
Rot. Bonds9

About N-propyl-1-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine

N-propyl-1-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine (PubChem CID 103148702) has the molecular formula C12H19F3N2OS and a molecular weight of 296.36 g/mol. Its IUPAC name is N-propyl-1-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine.

Molecular Properties

Compound NameN-propyl-1-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
PubChem CID103148702
Molecular FormulaC12H19F3N2OS
Molecular Weight296.36 g/mol
Exact Mass296.12
IUPAC NameN-propyl-1-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCCCNC(CCOCC(F)(F)F)Cc1nccs1
InChIInChI=1S/C12H19F3N2OS/c1-2-4-16-10(8-11-17-5-7-19-11)3-6-18-9-12(13,14)15/h5,7,10,16H,2-4,6,8-9H2,1H3
InChIKeySVPQWGIGFWDMPX-UHFFFAOYSA-N
XLogP3.02
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 53.02
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-propyl-1-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The IUPAC name of N-propyl-1-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine (CID 103148702) is N-propyl-1-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine.
What is the SMILES notation for N-propyl-1-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The canonical SMILES for N-propyl-1-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine is CCCNC(CCOCC(F)(F)F)Cc1nccs1.
What is the InChIKey of N-propyl-1-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The InChIKey is SVPQWGIGFWDMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2OS/c1-2-4-16-10(8-11-17-5-7-19-11)3-6-18-9-12(13,14)15/h5,7,10,16H,2-4,6,8-9H2,1H3.
What are the key properties of N-propyl-1-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
N-propyl-1-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine has a molecular weight of 296.36 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-1-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine is sourced from PubChem (CID 103148702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).