2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-1,3-benzothiazole

C10H4ClF6NS — CID 10881727

IUPAC2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-1,3-benzothiazole
SMILESFC(F)(Cl)C(F)(F)C(F)(F)c1nc2ccccc2s1
InChIInChI=1S/C10H4ClF6NS/c11-10(16,17)9(14,15)8(12,13)7-18-5-3-1-2-4-6(5)19-7/h1-4H
InChIKeyXYKJUJQEPZFDHU-UHFFFAOYSA-N
MW319.66 g/mol
LogP4.86
Rot. Bonds3

About 2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-1,3-benzothiazole

2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-1,3-benzothiazole (PubChem CID 10881727) has the molecular formula C10H4ClF6NS and a molecular weight of 319.66 g/mol. Its IUPAC name is 2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-1,3-benzothiazole
PubChem CID10881727
Molecular FormulaC10H4ClF6NS
Molecular Weight319.66 g/mol
Exact Mass318.97
IUPAC Name2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-1,3-benzothiazole
SMILESFC(F)(Cl)C(F)(F)C(F)(F)c1nc2ccccc2s1
InChIInChI=1S/C10H4ClF6NS/c11-10(16,17)9(14,15)8(12,13)7-18-5-3-1-2-4-6(5)19-7/h1-4H
InChIKeyXYKJUJQEPZFDHU-UHFFFAOYSA-N
XLogP4.86
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.66
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzothiazol-2-yl)-2,2-difluoroacetic acid
CID 71758128
2-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-1,3-benzothiazole
CID 11781873
4-(1,3-benzothiazol-2-yl)-4,4-difluorobutanoic acid
CID 83854965
(2S,3R)-2-(1,3-benzothiazol-2-yl)-2-chloro-4-methylpentan-3-ol
CID 10901653
3-(1,3-benzothiazol-2-yl)-3-methylbutan-1-amine
CID 116999892
2-[1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]-1,3-benzothiazole
CID 154179611
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
2-[1-(trifluoromethyl)cyclopropyl]-1,3-benzothiazole
CID 166636791
(1S)-1-(1,3-benzothiazol-2-yl)-1-(9H-fluoren-9-yl)-2,2,2-trifluoroethanol
CID 25362945
2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole
CID 167547125
2-(3-fluoro-4-pyridinyl)-1,3-benzothiazole
CID 118450393
2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-1,3-benzothiazole
CID 73427431

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-1,3-benzothiazole?
The IUPAC name of 2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-1,3-benzothiazole (CID 10881727) is 2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-1,3-benzothiazole?
The canonical SMILES for 2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-1,3-benzothiazole is FC(F)(Cl)C(F)(F)C(F)(F)c1nc2ccccc2s1.
What is the InChIKey of 2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-1,3-benzothiazole?
The InChIKey is XYKJUJQEPZFDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4ClF6NS/c11-10(16,17)9(14,15)8(12,13)7-18-5-3-1-2-4-6(5)19-7/h1-4H.
What are the key properties of 2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-1,3-benzothiazole?
2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-1,3-benzothiazole has a molecular weight of 319.66 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-1,3-benzothiazole is sourced from PubChem (CID 10881727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).