3-[(3S)-1,3-difluoro-4-hydroxybutan-2-yl]-2-fluorobenzamide

C11H12F3NO2 — CID 70815309

IUPAC3-[(3S)-1,3-difluoro-4-hydroxybutan-2-yl]-2-fluorobenzamide
SMILESNC(=O)c1cccc(C(CF)[C@H](F)CO)c1F
InChIInChI=1S/C11H12F3NO2/c12-4-8(9(13)5-16)6-2-1-3-7(10(6)14)11(15)17/h1-3,8-9,16H,4-5H2,(H2,15,17)/t8?,9-/m1/s1
InChIKeyYEIKUYYRJYXUHL-YGPZHTELSA-N
MW247.22 g/mol
LogP1.31
Rot. Bonds5

About 3-[(3S)-1,3-difluoro-4-hydroxybutan-2-yl]-2-fluorobenzamide

3-[(3S)-1,3-difluoro-4-hydroxybutan-2-yl]-2-fluorobenzamide (PubChem CID 70815309) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is 3-[(3S)-1,3-difluoro-4-hydroxybutan-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound Name3-[(3S)-1,3-difluoro-4-hydroxybutan-2-yl]-2-fluorobenzamide
PubChem CID70815309
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Name3-[(3S)-1,3-difluoro-4-hydroxybutan-2-yl]-2-fluorobenzamide
SMILESNC(=O)c1cccc(C(CF)[C@H](F)CO)c1F
InChIInChI=1S/C11H12F3NO2/c12-4-8(9(13)5-16)6-2-1-3-7(10(6)14)11(15)17/h1-3,8-9,16H,4-5H2,(H2,15,17)/t8?,9-/m1/s1
InChIKeyYEIKUYYRJYXUHL-YGPZHTELSA-N
XLogP1.31
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1,3-difluoro-4-hydroxybutan-2-yl]-2-fluorobenzamide?
The IUPAC name of 3-[(3S)-1,3-difluoro-4-hydroxybutan-2-yl]-2-fluorobenzamide (CID 70815309) is 3-[(3S)-1,3-difluoro-4-hydroxybutan-2-yl]-2-fluorobenzamide.
What is the SMILES notation for 3-[(3S)-1,3-difluoro-4-hydroxybutan-2-yl]-2-fluorobenzamide?
The canonical SMILES for 3-[(3S)-1,3-difluoro-4-hydroxybutan-2-yl]-2-fluorobenzamide is NC(=O)c1cccc(C(CF)[C@H](F)CO)c1F.
What is the InChIKey of 3-[(3S)-1,3-difluoro-4-hydroxybutan-2-yl]-2-fluorobenzamide?
The InChIKey is YEIKUYYRJYXUHL-YGPZHTELSA-N. The full InChI is InChI=1S/C11H12F3NO2/c12-4-8(9(13)5-16)6-2-1-3-7(10(6)14)11(15)17/h1-3,8-9,16H,4-5H2,(H2,15,17)/t8?,9-/m1/s1.
What are the key properties of 3-[(3S)-1,3-difluoro-4-hydroxybutan-2-yl]-2-fluorobenzamide?
3-[(3S)-1,3-difluoro-4-hydroxybutan-2-yl]-2-fluorobenzamide has a molecular weight of 247.22 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1,3-difluoro-4-hydroxybutan-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 70815309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).