7,7-difluoro-5,6-dihydro-4H-1,3-benzothiazole-2-carbaldehyde

C8H7F2NOS — CID 83853776

IUPAC7,7-difluoro-5,6-dihydro-4H-1,3-benzothiazole-2-carbaldehyde
SMILESO=Cc1nc2c(s1)C(F)(F)CCC2
InChIInChI=1S/C8H7F2NOS/c9-8(10)3-1-2-5-7(8)13-6(4-12)11-5/h4H,1-3H2
InChIKeyXZNYAWWQLIEWHV-UHFFFAOYSA-N
MW203.21 g/mol
LogP2.38
Rot. Bonds1

About 7,7-difluoro-5,6-dihydro-4H-1,3-benzothiazole-2-carbaldehyde

7,7-difluoro-5,6-dihydro-4H-1,3-benzothiazole-2-carbaldehyde (PubChem CID 83853776) has the molecular formula C8H7F2NOS and a molecular weight of 203.21 g/mol. Its IUPAC name is 7,7-difluoro-5,6-dihydro-4H-1,3-benzothiazole-2-carbaldehyde.

Molecular Properties

Compound Name7,7-difluoro-5,6-dihydro-4H-1,3-benzothiazole-2-carbaldehyde
PubChem CID83853776
Molecular FormulaC8H7F2NOS
Molecular Weight203.21 g/mol
Exact Mass203.02
IUPAC Name7,7-difluoro-5,6-dihydro-4H-1,3-benzothiazole-2-carbaldehyde
SMILESO=Cc1nc2c(s1)C(F)(F)CCC2
InChIInChI=1S/C8H7F2NOS/c9-8(10)3-1-2-5-7(8)13-6(4-12)11-5/h4H,1-3H2
InChIKeyXZNYAWWQLIEWHV-UHFFFAOYSA-N
XLogP2.38
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.21
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,7-difluoro-5,6-dihydro-4H-1,3-benzothiazole-2-carbaldehyde?
The IUPAC name of 7,7-difluoro-5,6-dihydro-4H-1,3-benzothiazole-2-carbaldehyde (CID 83853776) is 7,7-difluoro-5,6-dihydro-4H-1,3-benzothiazole-2-carbaldehyde.
What is the SMILES notation for 7,7-difluoro-5,6-dihydro-4H-1,3-benzothiazole-2-carbaldehyde?
The canonical SMILES for 7,7-difluoro-5,6-dihydro-4H-1,3-benzothiazole-2-carbaldehyde is O=Cc1nc2c(s1)C(F)(F)CCC2.
What is the InChIKey of 7,7-difluoro-5,6-dihydro-4H-1,3-benzothiazole-2-carbaldehyde?
The InChIKey is XZNYAWWQLIEWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F2NOS/c9-8(10)3-1-2-5-7(8)13-6(4-12)11-5/h4H,1-3H2.
What are the key properties of 7,7-difluoro-5,6-dihydro-4H-1,3-benzothiazole-2-carbaldehyde?
7,7-difluoro-5,6-dihydro-4H-1,3-benzothiazole-2-carbaldehyde has a molecular weight of 203.21 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-difluoro-5,6-dihydro-4H-1,3-benzothiazole-2-carbaldehyde is sourced from PubChem (CID 83853776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).