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

C7H8ClF3N2S — CID 104879265

IUPACN-[(5-chloro-1,3-thiazol-2-yl)methyl]-3,3,3-trifluoropropan-1-amine
SMILESFC(F)(F)CCNCc1ncc(Cl)s1
InChIInChI=1S/C7H8ClF3N2S/c8-5-3-13-6(14-5)4-12-2-1-7(9,10)11/h3,12H,1-2,4H2
InChIKeyPJVYGMUOCOBSMG-UHFFFAOYSA-N
MW244.67 g/mol
LogP2.84
Rot. Bonds4

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

N-[(5-chloro-1,3-thiazol-2-yl)methyl]-3,3,3-trifluoropropan-1-amine (PubChem CID 104879265) has the molecular formula C7H8ClF3N2S and a molecular weight of 244.67 g/mol. Its IUPAC name is N-[(5-chloro-1,3-thiazol-2-yl)methyl]-3,3,3-trifluoropropan-1-amine.

Molecular Properties

Compound NameN-[(5-chloro-1,3-thiazol-2-yl)methyl]-3,3,3-trifluoropropan-1-amine
PubChem CID104879265
Molecular FormulaC7H8ClF3N2S
Molecular Weight244.67 g/mol
Exact Mass244.00
IUPAC NameN-[(5-chloro-1,3-thiazol-2-yl)methyl]-3,3,3-trifluoropropan-1-amine
SMILESFC(F)(F)CCNCc1ncc(Cl)s1
InChIInChI=1S/C7H8ClF3N2S/c8-5-3-13-6(14-5)4-12-2-1-7(9,10)11/h3,12H,1-2,4H2
InChIKeyPJVYGMUOCOBSMG-UHFFFAOYSA-N
XLogP2.84
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.67
LogP ≤ 52.84
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]-3,3,3-trifluoropropan-1-amine?
The IUPAC name of N-[(5-chloro-1,3-thiazol-2-yl)methyl]-3,3,3-trifluoropropan-1-amine (CID 104879265) is N-[(5-chloro-1,3-thiazol-2-yl)methyl]-3,3,3-trifluoropropan-1-amine.
What is the SMILES notation for N-[(5-chloro-1,3-thiazol-2-yl)methyl]-3,3,3-trifluoropropan-1-amine?
The canonical SMILES for N-[(5-chloro-1,3-thiazol-2-yl)methyl]-3,3,3-trifluoropropan-1-amine is FC(F)(F)CCNCc1ncc(Cl)s1.
What is the InChIKey of N-[(5-chloro-1,3-thiazol-2-yl)methyl]-3,3,3-trifluoropropan-1-amine?
The InChIKey is PJVYGMUOCOBSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClF3N2S/c8-5-3-13-6(14-5)4-12-2-1-7(9,10)11/h3,12H,1-2,4H2.
What are the key properties of N-[(5-chloro-1,3-thiazol-2-yl)methyl]-3,3,3-trifluoropropan-1-amine?
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-3,3,3-trifluoropropan-1-amine has a molecular weight of 244.67 g/mol, XLogP of 2.84, 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]-3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 104879265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).