(3aS,7S,7aR)-5,7-difluoro-1,3,3a,6,7,7a-hexahydroindol-2-one

C8H9F2NO — CID 95049124

IUPAC(3aS,7S,7aR)-5,7-difluoro-1,3,3a,6,7,7a-hexahydroindol-2-one
SMILESO=C1C[C@H]2C=C(F)C[C@H](F)[C@@H]2N1
InChIInChI=1S/C8H9F2NO/c9-5-1-4-2-7(12)11-8(4)6(10)3-5/h1,4,6,8H,2-3H2,(H,11,12)/t4-,6+,8-/m1/s1
InChIKeyGNPFKDVJYBXJEC-GZDOIFTASA-N
MW173.16 g/mol
LogP1.09
Rot. Bonds

About (3aS,7S,7aR)-5,7-difluoro-1,3,3a,6,7,7a-hexahydroindol-2-one

(3aS,7S,7aR)-5,7-difluoro-1,3,3a,6,7,7a-hexahydroindol-2-one (PubChem CID 95049124) has the molecular formula C8H9F2NO and a molecular weight of 173.16 g/mol. Its IUPAC name is (3aS,7S,7aR)-5,7-difluoro-1,3,3a,6,7,7a-hexahydroindol-2-one.

Molecular Properties

Compound Name(3aS,7S,7aR)-5,7-difluoro-1,3,3a,6,7,7a-hexahydroindol-2-one
PubChem CID95049124
Molecular FormulaC8H9F2NO
Molecular Weight173.16 g/mol
Exact Mass173.07
IUPAC Name(3aS,7S,7aR)-5,7-difluoro-1,3,3a,6,7,7a-hexahydroindol-2-one
SMILESO=C1C[C@H]2C=C(F)C[C@H](F)[C@@H]2N1
InChIInChI=1S/C8H9F2NO/c9-5-1-4-2-7(12)11-8(4)6(10)3-5/h1,4,6,8H,2-3H2,(H,11,12)/t4-,6+,8-/m1/s1
InChIKeyGNPFKDVJYBXJEC-GZDOIFTASA-N
XLogP1.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.16
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aS,7S,7aR)-5,7-difluoro-1,3,3a,6,7,7a-hexahydroindol-2-one?
The IUPAC name of (3aS,7S,7aR)-5,7-difluoro-1,3,3a,6,7,7a-hexahydroindol-2-one (CID 95049124) is (3aS,7S,7aR)-5,7-difluoro-1,3,3a,6,7,7a-hexahydroindol-2-one.
What is the SMILES notation for (3aS,7S,7aR)-5,7-difluoro-1,3,3a,6,7,7a-hexahydroindol-2-one?
The canonical SMILES for (3aS,7S,7aR)-5,7-difluoro-1,3,3a,6,7,7a-hexahydroindol-2-one is O=C1C[C@H]2C=C(F)C[C@H](F)[C@@H]2N1.
What is the InChIKey of (3aS,7S,7aR)-5,7-difluoro-1,3,3a,6,7,7a-hexahydroindol-2-one?
The InChIKey is GNPFKDVJYBXJEC-GZDOIFTASA-N. The full InChI is InChI=1S/C8H9F2NO/c9-5-1-4-2-7(12)11-8(4)6(10)3-5/h1,4,6,8H,2-3H2,(H,11,12)/t4-,6+,8-/m1/s1.
What are the key properties of (3aS,7S,7aR)-5,7-difluoro-1,3,3a,6,7,7a-hexahydroindol-2-one?
(3aS,7S,7aR)-5,7-difluoro-1,3,3a,6,7,7a-hexahydroindol-2-one has a molecular weight of 173.16 g/mol, XLogP of 1.09, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7S,7aR)-5,7-difluoro-1,3,3a,6,7,7a-hexahydroindol-2-one is sourced from PubChem (CID 95049124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).