4,4-difluoro-2-(5-fluoro-7H-indol-3-yl)butanamide

C12H11F3N2O — CID 68606130

IUPAC4,4-difluoro-2-(5-fluoro-7H-indol-3-yl)butanamide
SMILESNC(=O)C(CC(F)F)C1=CN=C2CC=C(F)C=C12
InChIInChI=1S/C12H11F3N2O/c13-6-1-2-10-7(3-6)9(5-17-10)8(12(16)18)4-11(14)15/h1,3,5,8,11H,2,4H2,(H2,16,18)
InChIKeyXYXRDGKFABBFKV-UHFFFAOYSA-N
MW256.23 g/mol
LogP2.27
Rot. Bonds4

About 4,4-difluoro-2-(5-fluoro-7H-indol-3-yl)butanamide

4,4-difluoro-2-(5-fluoro-7H-indol-3-yl)butanamide (PubChem CID 68606130) has the molecular formula C12H11F3N2O and a molecular weight of 256.23 g/mol. Its IUPAC name is 4,4-difluoro-2-(5-fluoro-7H-indol-3-yl)butanamide.

Molecular Properties

Compound Name4,4-difluoro-2-(5-fluoro-7H-indol-3-yl)butanamide
PubChem CID68606130
Molecular FormulaC12H11F3N2O
Molecular Weight256.23 g/mol
Exact Mass256.08
IUPAC Name4,4-difluoro-2-(5-fluoro-7H-indol-3-yl)butanamide
SMILESNC(=O)C(CC(F)F)C1=CN=C2CC=C(F)C=C12
InChIInChI=1S/C12H11F3N2O/c13-6-1-2-10-7(3-6)9(5-17-10)8(12(16)18)4-11(14)15/h1,3,5,8,11H,2,4H2,(H2,16,18)
InChIKeyXYXRDGKFABBFKV-UHFFFAOYSA-N
XLogP2.27
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-2-(5-fluoro-7H-indol-3-yl)butanamide?
The IUPAC name of 4,4-difluoro-2-(5-fluoro-7H-indol-3-yl)butanamide (CID 68606130) is 4,4-difluoro-2-(5-fluoro-7H-indol-3-yl)butanamide.
What is the SMILES notation for 4,4-difluoro-2-(5-fluoro-7H-indol-3-yl)butanamide?
The canonical SMILES for 4,4-difluoro-2-(5-fluoro-7H-indol-3-yl)butanamide is NC(=O)C(CC(F)F)C1=CN=C2CC=C(F)C=C12.
What is the InChIKey of 4,4-difluoro-2-(5-fluoro-7H-indol-3-yl)butanamide?
The InChIKey is XYXRDGKFABBFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O/c13-6-1-2-10-7(3-6)9(5-17-10)8(12(16)18)4-11(14)15/h1,3,5,8,11H,2,4H2,(H2,16,18).
What are the key properties of 4,4-difluoro-2-(5-fluoro-7H-indol-3-yl)butanamide?
4,4-difluoro-2-(5-fluoro-7H-indol-3-yl)butanamide has a molecular weight of 256.23 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-2-(5-fluoro-7H-indol-3-yl)butanamide is sourced from PubChem (CID 68606130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).