1-(1,3-benzothiazol-2-yl)-4,4-difluorobutan-2-one

C11H9F2NOS — CID 147790284

IUPAC1-(1,3-benzothiazol-2-yl)-4,4-difluorobutan-2-one
SMILESO=C(Cc1nc2ccccc2s1)CC(F)F
InChIInChI=1S/C11H9F2NOS/c12-10(13)5-7(15)6-11-14-8-3-1-2-4-9(8)16-11/h1-4,10H,5-6H2
InChIKeyHJMQDDSABUMJBY-UHFFFAOYSA-N
MW241.26 g/mol
LogP3.06
Rot. Bonds4

About 1-(1,3-benzothiazol-2-yl)-4,4-difluorobutan-2-one

1-(1,3-benzothiazol-2-yl)-4,4-difluorobutan-2-one (PubChem CID 147790284) has the molecular formula C11H9F2NOS and a molecular weight of 241.26 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-4,4-difluorobutan-2-one.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-4,4-difluorobutan-2-one
PubChem CID147790284
Molecular FormulaC11H9F2NOS
Molecular Weight241.26 g/mol
Exact Mass241.04
IUPAC Name1-(1,3-benzothiazol-2-yl)-4,4-difluorobutan-2-one
SMILESO=C(Cc1nc2ccccc2s1)CC(F)F
InChIInChI=1S/C11H9F2NOS/c12-10(13)5-7(15)6-11-14-8-3-1-2-4-9(8)16-11/h1-4,10H,5-6H2
InChIKeyHJMQDDSABUMJBY-UHFFFAOYSA-N
XLogP3.06
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzothiazol-2-yl)-4,5,5-trimethylhexan-2-one
CID 55260522
4-(aminomethyl)-1-(1,3-benzothiazol-2-yl)-6-methylheptan-2-one
CID 116576947
1-(1,3-benzothiazol-2-yl)-3-(2,6-difluorophenyl)propan-2-one
CID 115787180
1-(1,3-benzothiazol-2-yl)-3-hydroxybutan-2-one
CID 103451335
3-(1,3-benzothiazol-2-yl)-2-fluoropropanoic acid
CID 79819155
potassium 6-(1,3-benzothiazol-2-yl)-5-oxohexanoate
CID 58580432
2-(1,3-benzothiazol-2-yl)-N,N-dimethylacetamide
CID 66554003
1-(1,3-benzothiazol-2-yl)-4-propoxybutan-2-one
CID 105118535
1-(1,3-benzothiazol-2-yl)-3-(2-methyl-1,3-thiazol-4-yl)propan-2-one
CID 79818598
(2Z)-3-(1,3-benzothiazol-2-yl)-2-hydroxyiminopropanoic acid
CID 134112094
1-(1,3-benzothiazol-2-yl)-3-ethylheptan-2-one
CID 43125597
3-amino-1-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one
CID 116593055

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-4,4-difluorobutan-2-one?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-4,4-difluorobutan-2-one (CID 147790284) is 1-(1,3-benzothiazol-2-yl)-4,4-difluorobutan-2-one.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-4,4-difluorobutan-2-one?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-4,4-difluorobutan-2-one is O=C(Cc1nc2ccccc2s1)CC(F)F.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-4,4-difluorobutan-2-one?
The InChIKey is HJMQDDSABUMJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NOS/c12-10(13)5-7(15)6-11-14-8-3-1-2-4-9(8)16-11/h1-4,10H,5-6H2.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-4,4-difluorobutan-2-one?
1-(1,3-benzothiazol-2-yl)-4,4-difluorobutan-2-one has a molecular weight of 241.26 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-4,4-difluorobutan-2-one is sourced from PubChem (CID 147790284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).