2-[3-(5-chloro-6,6,6-trifluorohexyl)pyrazol-1-yl]-4-(trifluoromethyl)-1,3-thiazole

C13H12ClF6N3S — CID 174877545

IUPAC2-[3-(5-chloro-6,6,6-trifluorohexyl)pyrazol-1-yl]-4-(trifluoromethyl)-1,3-thiazole
SMILESFC(F)(F)c1csc(-n2ccc(CCCCC(Cl)C(F)(F)F)n2)n1
InChIInChI=1S/C13H12ClF6N3S/c14-9(12(15,16)17)4-2-1-3-8-5-6-23(22-8)11-21-10(7-24-11)13(18,19)20/h5-7,9H,1-4H2
InChIKeyFAAYUGYLSRHGCS-UHFFFAOYSA-N
MW391.77 g/mol
LogP5.23
Rot. Bonds6

About 2-[3-(5-chloro-6,6,6-trifluorohexyl)pyrazol-1-yl]-4-(trifluoromethyl)-1,3-thiazole

2-[3-(5-chloro-6,6,6-trifluorohexyl)pyrazol-1-yl]-4-(trifluoromethyl)-1,3-thiazole (PubChem CID 174877545) has the molecular formula C13H12ClF6N3S and a molecular weight of 391.77 g/mol. Its IUPAC name is 2-[3-(5-chloro-6,6,6-trifluorohexyl)pyrazol-1-yl]-4-(trifluoromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[3-(5-chloro-6,6,6-trifluorohexyl)pyrazol-1-yl]-4-(trifluoromethyl)-1,3-thiazole
PubChem CID174877545
Molecular FormulaC13H12ClF6N3S
Molecular Weight391.77 g/mol
Exact Mass391.03
IUPAC Name2-[3-(5-chloro-6,6,6-trifluorohexyl)pyrazol-1-yl]-4-(trifluoromethyl)-1,3-thiazole
SMILESFC(F)(F)c1csc(-n2ccc(CCCCC(Cl)C(F)(F)F)n2)n1
InChIInChI=1S/C13H12ClF6N3S/c14-9(12(15,16)17)4-2-1-3-8-5-6-23(22-8)11-21-10(7-24-11)13(18,19)20/h5-7,9H,1-4H2
InChIKeyFAAYUGYLSRHGCS-UHFFFAOYSA-N
XLogP5.23
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.77
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-chloro-6,6,6-trifluorohexyl)pyrazol-1-yl]-4-(trifluoromethyl)-1,3-thiazole?
The IUPAC name of 2-[3-(5-chloro-6,6,6-trifluorohexyl)pyrazol-1-yl]-4-(trifluoromethyl)-1,3-thiazole (CID 174877545) is 2-[3-(5-chloro-6,6,6-trifluorohexyl)pyrazol-1-yl]-4-(trifluoromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[3-(5-chloro-6,6,6-trifluorohexyl)pyrazol-1-yl]-4-(trifluoromethyl)-1,3-thiazole?
The canonical SMILES for 2-[3-(5-chloro-6,6,6-trifluorohexyl)pyrazol-1-yl]-4-(trifluoromethyl)-1,3-thiazole is FC(F)(F)c1csc(-n2ccc(CCCCC(Cl)C(F)(F)F)n2)n1.
What is the InChIKey of 2-[3-(5-chloro-6,6,6-trifluorohexyl)pyrazol-1-yl]-4-(trifluoromethyl)-1,3-thiazole?
The InChIKey is FAAYUGYLSRHGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF6N3S/c14-9(12(15,16)17)4-2-1-3-8-5-6-23(22-8)11-21-10(7-24-11)13(18,19)20/h5-7,9H,1-4H2.
What are the key properties of 2-[3-(5-chloro-6,6,6-trifluorohexyl)pyrazol-1-yl]-4-(trifluoromethyl)-1,3-thiazole?
2-[3-(5-chloro-6,6,6-trifluorohexyl)pyrazol-1-yl]-4-(trifluoromethyl)-1,3-thiazole has a molecular weight of 391.77 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-chloro-6,6,6-trifluorohexyl)pyrazol-1-yl]-4-(trifluoromethyl)-1,3-thiazole is sourced from PubChem (CID 174877545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).