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

C8H10ClF3N2S — CID 104879656

IUPACN-[(5-chloro-1,3-thiazol-2-yl)methyl]-4,4,4-trifluorobutan-2-amine
SMILESCC(CC(F)(F)F)NCc1ncc(Cl)s1
InChIInChI=1S/C8H10ClF3N2S/c1-5(2-8(10,11)12)13-4-7-14-3-6(9)15-7/h3,5,13H,2,4H2,1H3
InChIKeyPWWGFJCOMMINLT-UHFFFAOYSA-N
MW258.70 g/mol
LogP3.23
Rot. Bonds4

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

N-[(5-chloro-1,3-thiazol-2-yl)methyl]-4,4,4-trifluorobutan-2-amine (PubChem CID 104879656) 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-2-amine.

Molecular Properties

Compound NameN-[(5-chloro-1,3-thiazol-2-yl)methyl]-4,4,4-trifluorobutan-2-amine
PubChem CID104879656
Molecular FormulaC8H10ClF3N2S
Molecular Weight258.70 g/mol
Exact Mass258.02
IUPAC NameN-[(5-chloro-1,3-thiazol-2-yl)methyl]-4,4,4-trifluorobutan-2-amine
SMILESCC(CC(F)(F)F)NCc1ncc(Cl)s1
InChIInChI=1S/C8H10ClF3N2S/c1-5(2-8(10,11)12)13-4-7-14-3-6(9)15-7/h3,5,13H,2,4H2,1H3
InChIKeyPWWGFJCOMMINLT-UHFFFAOYSA-N
XLogP3.23
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

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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-2-amine?
The IUPAC name of N-[(5-chloro-1,3-thiazol-2-yl)methyl]-4,4,4-trifluorobutan-2-amine (CID 104879656) is N-[(5-chloro-1,3-thiazol-2-yl)methyl]-4,4,4-trifluorobutan-2-amine.
What is the SMILES notation for N-[(5-chloro-1,3-thiazol-2-yl)methyl]-4,4,4-trifluorobutan-2-amine?
The canonical SMILES for N-[(5-chloro-1,3-thiazol-2-yl)methyl]-4,4,4-trifluorobutan-2-amine is CC(CC(F)(F)F)NCc1ncc(Cl)s1.
What is the InChIKey of N-[(5-chloro-1,3-thiazol-2-yl)methyl]-4,4,4-trifluorobutan-2-amine?
The InChIKey is PWWGFJCOMMINLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClF3N2S/c1-5(2-8(10,11)12)13-4-7-14-3-6(9)15-7/h3,5,13H,2,4H2,1H3.
What are the key properties of N-[(5-chloro-1,3-thiazol-2-yl)methyl]-4,4,4-trifluorobutan-2-amine?
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-4,4,4-trifluorobutan-2-amine has a molecular weight of 258.70 g/mol, XLogP of 3.23, 4 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-2-amine is sourced from PubChem (CID 104879656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).