N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4,4,4-trifluorobutan-1-amine

C12H19F3N2S — CID 79039908

IUPACN-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4,4,4-trifluorobutan-1-amine
SMILESCC(C)(C)c1ncc(CNCCCC(F)(F)F)s1
InChIInChI=1S/C12H19F3N2S/c1-11(2,3)10-17-8-9(18-10)7-16-6-4-5-12(13,14)15/h8,16H,4-7H2,1-3H3
InChIKeyVRLBRBSEXUUHND-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.87
Rot. Bonds5

About N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4,4,4-trifluorobutan-1-amine

N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4,4,4-trifluorobutan-1-amine (PubChem CID 79039908) has the molecular formula C12H19F3N2S and a molecular weight of 280.36 g/mol. Its IUPAC name is N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound NameN-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4,4,4-trifluorobutan-1-amine
PubChem CID79039908
Molecular FormulaC12H19F3N2S
Molecular Weight280.36 g/mol
Exact Mass280.12
IUPAC NameN-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4,4,4-trifluorobutan-1-amine
SMILESCC(C)(C)c1ncc(CNCCCC(F)(F)F)s1
InChIInChI=1S/C12H19F3N2S/c1-11(2,3)10-17-8-9(18-10)7-16-6-4-5-12(13,14)15/h8,16H,4-7H2,1-3H3
InChIKeyVRLBRBSEXUUHND-UHFFFAOYSA-N
XLogP3.87
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.87
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-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4,4,4-trifluorobutan-1-amine?
The IUPAC name of N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4,4,4-trifluorobutan-1-amine (CID 79039908) is N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4,4,4-trifluorobutan-1-amine is CC(C)(C)c1ncc(CNCCCC(F)(F)F)s1.
What is the InChIKey of N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4,4,4-trifluorobutan-1-amine?
The InChIKey is VRLBRBSEXUUHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2S/c1-11(2,3)10-17-8-9(18-10)7-16-6-4-5-12(13,14)15/h8,16H,4-7H2,1-3H3.
What are the key properties of N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4,4,4-trifluorobutan-1-amine?
N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4,4,4-trifluorobutan-1-amine has a molecular weight of 280.36 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 79039908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).