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

C8H10ClF3N2S — CID 104879274

IUPACN-[(5-chloro-1,3-thiazol-2-yl)methyl]-4,4,4-trifluorobutan-1-amine
SMILESFC(F)(F)CCCNCc1ncc(Cl)s1
InChIInChI=1S/C8H10ClF3N2S/c9-6-4-14-7(15-6)5-13-3-1-2-8(10,11)12/h4,13H,1-3,5H2
InChIKeyMZKZPXMOKOBSPB-UHFFFAOYSA-N
MW258.70 g/mol
LogP3.23
Rot. Bonds5

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

N-[(5-chloro-1,3-thiazol-2-yl)methyl]-4,4,4-trifluorobutan-1-amine (PubChem CID 104879274) has the molecular formula C8H10ClF3N2S and a molecular weight of 258.70 g/mol. Its IUPAC name is N-[(5-chloro-1,3-thiazol-2-yl)methyl]-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound NameN-[(5-chloro-1,3-thiazol-2-yl)methyl]-4,4,4-trifluorobutan-1-amine
PubChem CID104879274
Molecular FormulaC8H10ClF3N2S
Molecular Weight258.70 g/mol
Exact Mass258.02
IUPAC NameN-[(5-chloro-1,3-thiazol-2-yl)methyl]-4,4,4-trifluorobutan-1-amine
SMILESFC(F)(F)CCCNCc1ncc(Cl)s1
InChIInChI=1S/C8H10ClF3N2S/c9-6-4-14-7(15-6)5-13-3-1-2-8(10,11)12/h4,13H,1-3,5H2
InChIKeyMZKZPXMOKOBSPB-UHFFFAOYSA-N
XLogP3.23
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 53.23
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-[(5-chloro-1,3-thiazol-2-yl)methyl]-4,4,4-trifluorobutan-1-amine?
The IUPAC name of N-[(5-chloro-1,3-thiazol-2-yl)methyl]-4,4,4-trifluorobutan-1-amine (CID 104879274) is N-[(5-chloro-1,3-thiazol-2-yl)methyl]-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for N-[(5-chloro-1,3-thiazol-2-yl)methyl]-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for N-[(5-chloro-1,3-thiazol-2-yl)methyl]-4,4,4-trifluorobutan-1-amine is FC(F)(F)CCCNCc1ncc(Cl)s1.
What is the InChIKey of N-[(5-chloro-1,3-thiazol-2-yl)methyl]-4,4,4-trifluorobutan-1-amine?
The InChIKey is MZKZPXMOKOBSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClF3N2S/c9-6-4-14-7(15-6)5-13-3-1-2-8(10,11)12/h4,13H,1-3,5H2.
What are the key properties of N-[(5-chloro-1,3-thiazol-2-yl)methyl]-4,4,4-trifluorobutan-1-amine?
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-4,4,4-trifluorobutan-1-amine has a molecular weight of 258.70 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-1,3-thiazol-2-yl)methyl]-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 104879274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).