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

C12H19F3N2S — CID 113327082

IUPACN-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-5,5,5-trifluoropentan-1-amine
SMILESCc1nc(C(C)NCCCCC(F)(F)F)c(C)s1
InChIInChI=1S/C12H19F3N2S/c1-8(11-9(2)18-10(3)17-11)16-7-5-4-6-12(13,14)15/h8,16H,4-7H2,1-3H3
InChIKeyWWQUTLGUODDUTK-UHFFFAOYSA-N
MW280.36 g/mol
LogP4.14
Rot. Bonds6

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

N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-5,5,5-trifluoropentan-1-amine (PubChem CID 113327082) has the molecular formula C12H19F3N2S and a molecular weight of 280.36 g/mol. Its IUPAC name is N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-5,5,5-trifluoropentan-1-amine.

Molecular Properties

Compound NameN-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-5,5,5-trifluoropentan-1-amine
PubChem CID113327082
Molecular FormulaC12H19F3N2S
Molecular Weight280.36 g/mol
Exact Mass280.12
IUPAC NameN-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-5,5,5-trifluoropentan-1-amine
SMILESCc1nc(C(C)NCCCCC(F)(F)F)c(C)s1
InChIInChI=1S/C12H19F3N2S/c1-8(11-9(2)18-10(3)17-11)16-7-5-4-6-12(13,14)15/h8,16H,4-7H2,1-3H3
InChIKeyWWQUTLGUODDUTK-UHFFFAOYSA-N
XLogP4.14
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-5,5,5-trifluoropentan-1-amine?
The IUPAC name of N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-5,5,5-trifluoropentan-1-amine (CID 113327082) is N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-5,5,5-trifluoropentan-1-amine.
What is the SMILES notation for N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-5,5,5-trifluoropentan-1-amine?
The canonical SMILES for N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-5,5,5-trifluoropentan-1-amine is Cc1nc(C(C)NCCCCC(F)(F)F)c(C)s1.
What is the InChIKey of N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-5,5,5-trifluoropentan-1-amine?
The InChIKey is WWQUTLGUODDUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2S/c1-8(11-9(2)18-10(3)17-11)16-7-5-4-6-12(13,14)15/h8,16H,4-7H2,1-3H3.
What are the key properties of N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-5,5,5-trifluoropentan-1-amine?
N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-5,5,5-trifluoropentan-1-amine has a molecular weight of 280.36 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-5,5,5-trifluoropentan-1-amine is sourced from PubChem (CID 113327082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).