cis-(1R,2S)-2-[(2-bromo-5-fluoro-1,3-benzothiazol-6-yl)oxy]-4,4-difluorocyclohexan-1-ol

C13H11BrF3NO2S — CID 139533331

IUPACcis-(1R,2S)-2-[(2-bromo-5-fluoro-1,3-benzothiazol-6-yl)oxy]-4,4-difluorocyclohexan-1-ol
SMILESO[C@@H]1CCC(F)(F)C[C@@H]1Oc1cc2sc(Br)nc2cc1F
InChIInChI=1S/C13H11BrF3NO2S/c14-12-18-7-3-6(15)9(4-11(7)21-12)20-10-5-13(16,17)2-1-8(10)19/h3-4,8,10,19H,1-2,5H2/t8-,10+/m1/s1
InChIKeyFYLIZIRGDBGCPW-SCZZXKLOSA-N
MW382.20 g/mol
LogP4.13
Rot. Bonds2

About cis-(1R,2S)-2-[(2-bromo-5-fluoro-1,3-benzothiazol-6-yl)oxy]-4,4-difluorocyclohexan-1-ol

cis-(1R,2S)-2-[(2-bromo-5-fluoro-1,3-benzothiazol-6-yl)oxy]-4,4-difluorocyclohexan-1-ol (PubChem CID 139533331) has the molecular formula C13H11BrF3NO2S and a molecular weight of 382.20 g/mol. Its IUPAC name is cis-(1R,2S)-2-[(2-bromo-5-fluoro-1,3-benzothiazol-6-yl)oxy]-4,4-difluorocyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1R,2S)-2-[(2-bromo-5-fluoro-1,3-benzothiazol-6-yl)oxy]-4,4-difluorocyclohexan-1-ol
PubChem CID139533331
Molecular FormulaC13H11BrF3NO2S
Molecular Weight382.20 g/mol
Exact Mass380.96
IUPAC Namecis-(1R,2S)-2-[(2-bromo-5-fluoro-1,3-benzothiazol-6-yl)oxy]-4,4-difluorocyclohexan-1-ol
SMILESO[C@@H]1CCC(F)(F)C[C@@H]1Oc1cc2sc(Br)nc2cc1F
InChIInChI=1S/C13H11BrF3NO2S/c14-12-18-7-3-6(15)9(4-11(7)21-12)20-10-5-13(16,17)2-1-8(10)19/h3-4,8,10,19H,1-2,5H2/t8-,10+/m1/s1
InChIKeyFYLIZIRGDBGCPW-SCZZXKLOSA-N
XLogP4.13
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.20
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[(2-bromo-5-fluoro-1,3-benzothiazol-6-yl)oxy]-4,4-difluorocyclohexan-1-ol?
The IUPAC name of cis-(1R,2S)-2-[(2-bromo-5-fluoro-1,3-benzothiazol-6-yl)oxy]-4,4-difluorocyclohexan-1-ol (CID 139533331) is cis-(1R,2S)-2-[(2-bromo-5-fluoro-1,3-benzothiazol-6-yl)oxy]-4,4-difluorocyclohexan-1-ol.
What is the SMILES notation for cis-(1R,2S)-2-[(2-bromo-5-fluoro-1,3-benzothiazol-6-yl)oxy]-4,4-difluorocyclohexan-1-ol?
The canonical SMILES for cis-(1R,2S)-2-[(2-bromo-5-fluoro-1,3-benzothiazol-6-yl)oxy]-4,4-difluorocyclohexan-1-ol is O[C@@H]1CCC(F)(F)C[C@@H]1Oc1cc2sc(Br)nc2cc1F.
What is the InChIKey of cis-(1R,2S)-2-[(2-bromo-5-fluoro-1,3-benzothiazol-6-yl)oxy]-4,4-difluorocyclohexan-1-ol?
The InChIKey is FYLIZIRGDBGCPW-SCZZXKLOSA-N. The full InChI is InChI=1S/C13H11BrF3NO2S/c14-12-18-7-3-6(15)9(4-11(7)21-12)20-10-5-13(16,17)2-1-8(10)19/h3-4,8,10,19H,1-2,5H2/t8-,10+/m1/s1.
What are the key properties of cis-(1R,2S)-2-[(2-bromo-5-fluoro-1,3-benzothiazol-6-yl)oxy]-4,4-difluorocyclohexan-1-ol?
cis-(1R,2S)-2-[(2-bromo-5-fluoro-1,3-benzothiazol-6-yl)oxy]-4,4-difluorocyclohexan-1-ol has a molecular weight of 382.20 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[(2-bromo-5-fluoro-1,3-benzothiazol-6-yl)oxy]-4,4-difluorocyclohexan-1-ol is sourced from PubChem (CID 139533331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).