4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-1,3-benzothiazole

C16H9F6NS — CID 58003581

IUPAC4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-1,3-benzothiazole
SMILESFC(F)(F)C(c1ccc(-c2cccc3scnc23)cc1)C(F)(F)F
InChIInChI=1S/C16H9F6NS/c17-15(18,19)14(16(20,21)22)10-6-4-9(5-7-10)11-2-1-3-12-13(11)23-8-24-12/h1-8,14H
InChIKeyKVDVBHKCRWZPRC-UHFFFAOYSA-N
MW361.31 g/mol
LogP6.17
Rot. Bonds2

About 4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-1,3-benzothiazole

4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-1,3-benzothiazole (PubChem CID 58003581) has the molecular formula C16H9F6NS and a molecular weight of 361.31 g/mol. Its IUPAC name is 4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-1,3-benzothiazole
PubChem CID58003581
Molecular FormulaC16H9F6NS
Molecular Weight361.31 g/mol
Exact Mass361.04
IUPAC Name4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-1,3-benzothiazole
SMILESFC(F)(F)C(c1ccc(-c2cccc3scnc23)cc1)C(F)(F)F
InChIInChI=1S/C16H9F6NS/c17-15(18,19)14(16(20,21)22)10-6-4-9(5-7-10)11-2-1-3-12-13(11)23-8-24-12/h1-8,14H
InChIKeyKVDVBHKCRWZPRC-UHFFFAOYSA-N
XLogP6.17
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.31
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-1,3-benzothiazole?
The IUPAC name of 4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-1,3-benzothiazole (CID 58003581) is 4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-1,3-benzothiazole?
The canonical SMILES for 4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-1,3-benzothiazole is FC(F)(F)C(c1ccc(-c2cccc3scnc23)cc1)C(F)(F)F.
What is the InChIKey of 4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-1,3-benzothiazole?
The InChIKey is KVDVBHKCRWZPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F6NS/c17-15(18,19)14(16(20,21)22)10-6-4-9(5-7-10)11-2-1-3-12-13(11)23-8-24-12/h1-8,14H.
What are the key properties of 4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-1,3-benzothiazole?
4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-1,3-benzothiazole has a molecular weight of 361.31 g/mol, XLogP of 6.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 58003581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).