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

C9H12ClF3N2S — CID 104879498

IUPACN-[(5-chloro-1,3-thiazol-2-yl)methyl]-5,5,5-trifluoropentan-1-amine
SMILESFC(F)(F)CCCCNCc1ncc(Cl)s1
InChIInChI=1S/C9H12ClF3N2S/c10-7-5-15-8(16-7)6-14-4-2-1-3-9(11,12)13/h5,14H,1-4,6H2
InChIKeyVWWVZYOSLXYPJB-UHFFFAOYSA-N
MW272.72 g/mol
LogP3.62
Rot. Bonds6

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

N-[(5-chloro-1,3-thiazol-2-yl)methyl]-5,5,5-trifluoropentan-1-amine (PubChem CID 104879498) has the molecular formula C9H12ClF3N2S and a molecular weight of 272.72 g/mol. Its IUPAC name is N-[(5-chloro-1,3-thiazol-2-yl)methyl]-5,5,5-trifluoropentan-1-amine.

Molecular Properties

Compound NameN-[(5-chloro-1,3-thiazol-2-yl)methyl]-5,5,5-trifluoropentan-1-amine
PubChem CID104879498
Molecular FormulaC9H12ClF3N2S
Molecular Weight272.72 g/mol
Exact Mass272.04
IUPAC NameN-[(5-chloro-1,3-thiazol-2-yl)methyl]-5,5,5-trifluoropentan-1-amine
SMILESFC(F)(F)CCCCNCc1ncc(Cl)s1
InChIInChI=1S/C9H12ClF3N2S/c10-7-5-15-8(16-7)6-14-4-2-1-3-9(11,12)13/h5,14H,1-4,6H2
InChIKeyVWWVZYOSLXYPJB-UHFFFAOYSA-N
XLogP3.62
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.72
LogP ≤ 53.62
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]-5,5,5-trifluoropentan-1-amine?
The IUPAC name of N-[(5-chloro-1,3-thiazol-2-yl)methyl]-5,5,5-trifluoropentan-1-amine (CID 104879498) is N-[(5-chloro-1,3-thiazol-2-yl)methyl]-5,5,5-trifluoropentan-1-amine.
What is the SMILES notation for N-[(5-chloro-1,3-thiazol-2-yl)methyl]-5,5,5-trifluoropentan-1-amine?
The canonical SMILES for N-[(5-chloro-1,3-thiazol-2-yl)methyl]-5,5,5-trifluoropentan-1-amine is FC(F)(F)CCCCNCc1ncc(Cl)s1.
What is the InChIKey of N-[(5-chloro-1,3-thiazol-2-yl)methyl]-5,5,5-trifluoropentan-1-amine?
The InChIKey is VWWVZYOSLXYPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClF3N2S/c10-7-5-15-8(16-7)6-14-4-2-1-3-9(11,12)13/h5,14H,1-4,6H2.
What are the key properties of N-[(5-chloro-1,3-thiazol-2-yl)methyl]-5,5,5-trifluoropentan-1-amine?
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-5,5,5-trifluoropentan-1-amine has a molecular weight of 272.72 g/mol, XLogP of 3.62, 6 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]-5,5,5-trifluoropentan-1-amine is sourced from PubChem (CID 104879498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).