6-bromo-4-(difluoromethyl)-3,3-dimethyl-3a,4-dihydro-1H-indol-2-one

C11H12BrF2NO — CID 156782200

IUPAC6-bromo-4-(difluoromethyl)-3,3-dimethyl-3a,4-dihydro-1H-indol-2-one
SMILESCC1(C)C(=O)NC2=CC(Br)=CC(C(F)F)C21
InChIInChI=1S/C11H12BrF2NO/c1-11(2)8-6(9(13)14)3-5(12)4-7(8)15-10(11)16/h3-4,6,8-9H,1-2H3,(H,15,16)
InChIKeyZWWDHKFGBVEUBH-UHFFFAOYSA-N
MW292.12 g/mol
LogP2.82
Rot. Bonds1

About 6-bromo-4-(difluoromethyl)-3,3-dimethyl-3a,4-dihydro-1H-indol-2-one

6-bromo-4-(difluoromethyl)-3,3-dimethyl-3a,4-dihydro-1H-indol-2-one (PubChem CID 156782200) has the molecular formula C11H12BrF2NO and a molecular weight of 292.12 g/mol. Its IUPAC name is 6-bromo-4-(difluoromethyl)-3,3-dimethyl-3a,4-dihydro-1H-indol-2-one.

Molecular Properties

Compound Name6-bromo-4-(difluoromethyl)-3,3-dimethyl-3a,4-dihydro-1H-indol-2-one
PubChem CID156782200
Molecular FormulaC11H12BrF2NO
Molecular Weight292.12 g/mol
Exact Mass291.01
IUPAC Name6-bromo-4-(difluoromethyl)-3,3-dimethyl-3a,4-dihydro-1H-indol-2-one
SMILESCC1(C)C(=O)NC2=CC(Br)=CC(C(F)F)C21
InChIInChI=1S/C11H12BrF2NO/c1-11(2)8-6(9(13)14)3-5(12)4-7(8)15-10(11)16/h3-4,6,8-9H,1-2H3,(H,15,16)
InChIKeyZWWDHKFGBVEUBH-UHFFFAOYSA-N
XLogP2.82
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.12
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5-(Trifluoromethyl)-1,3,3a,4-tetrahydroindol-2-one
CID 140157494
3,3-difluoro-3a,4-dihydro-1H-indol-2-one
CID 141275942
6-bromo-3,3-difluoro-3a,4-dihydro-1H-indol-2-one
CID 141377854
6-Bromo-5-fluoro-1,3,3-trimethyl-3a,4-dihydroindol-2-one
CID 141394955
6-bromo-5-fluoro-3,3-dimethyl-3a,4-dihydro-1H-indol-2-one
CID 141394981
5-bromo-3,3-difluoro-3a,4-dihydro-1H-indol-2-one
CID 141503315
6-chloro-5-fluoro-3,3-dimethyl-3a,4-dihydro-1H-indol-2-one
CID 162728701
5,6-difluoro-3,3-dimethyl-3a,4-dihydro-1H-indol-2-one
CID 162728705
3-bromo-3-fluoro-6-(trifluoromethyl)-3a,4-dihydro-1H-indol-2-one
CID 163364711
7-iodo-3,3-dimethyl-5-(trifluoromethyl)-3a,4-dihydro-1H-indol-2-one
CID 178624503
3,3-dimethyl-5-(trifluoromethyl)-3a,4-dihydro-1H-indol-2-one
CID 178624506
4,7-difluoro-3,3-dimethyl-5-(trifluoromethyl)-3a,4-dihydro-1H-indol-2-one
CID 178624509

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-(difluoromethyl)-3,3-dimethyl-3a,4-dihydro-1H-indol-2-one?
The IUPAC name of 6-bromo-4-(difluoromethyl)-3,3-dimethyl-3a,4-dihydro-1H-indol-2-one (CID 156782200) is 6-bromo-4-(difluoromethyl)-3,3-dimethyl-3a,4-dihydro-1H-indol-2-one.
What is the SMILES notation for 6-bromo-4-(difluoromethyl)-3,3-dimethyl-3a,4-dihydro-1H-indol-2-one?
The canonical SMILES for 6-bromo-4-(difluoromethyl)-3,3-dimethyl-3a,4-dihydro-1H-indol-2-one is CC1(C)C(=O)NC2=CC(Br)=CC(C(F)F)C21.
What is the InChIKey of 6-bromo-4-(difluoromethyl)-3,3-dimethyl-3a,4-dihydro-1H-indol-2-one?
The InChIKey is ZWWDHKFGBVEUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF2NO/c1-11(2)8-6(9(13)14)3-5(12)4-7(8)15-10(11)16/h3-4,6,8-9H,1-2H3,(H,15,16).
What are the key properties of 6-bromo-4-(difluoromethyl)-3,3-dimethyl-3a,4-dihydro-1H-indol-2-one?
6-bromo-4-(difluoromethyl)-3,3-dimethyl-3a,4-dihydro-1H-indol-2-one has a molecular weight of 292.12 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-(difluoromethyl)-3,3-dimethyl-3a,4-dihydro-1H-indol-2-one is sourced from PubChem (CID 156782200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).