3,3-difluoro-1-methyl-3a,7a-dihydroindol-2-one

C9H9F2NO — CID 18956378

IUPAC3,3-difluoro-1-methyl-3a,7a-dihydroindol-2-one
SMILESCN1C(=O)C(F)(F)C2C=CC=CC21
InChIInChI=1S/C9H9F2NO/c1-12-7-5-3-2-4-6(7)9(10,11)8(12)13/h2-7H,1H3
InChIKeyHAHTTZHGFXPNPD-UHFFFAOYSA-N
MW185.17 g/mol
LogP1.20
Rot. Bonds

About 3,3-difluoro-1-methyl-3a,7a-dihydroindol-2-one

3,3-difluoro-1-methyl-3a,7a-dihydroindol-2-one (PubChem CID 18956378) has the molecular formula C9H9F2NO and a molecular weight of 185.17 g/mol. Its IUPAC name is 3,3-difluoro-1-methyl-3a,7a-dihydroindol-2-one.

Molecular Properties

Compound Name3,3-difluoro-1-methyl-3a,7a-dihydroindol-2-one
PubChem CID18956378
Molecular FormulaC9H9F2NO
Molecular Weight185.17 g/mol
Exact Mass185.07
IUPAC Name3,3-difluoro-1-methyl-3a,7a-dihydroindol-2-one
SMILESCN1C(=O)C(F)(F)C2C=CC=CC21
InChIInChI=1S/C9H9F2NO/c1-12-7-5-3-2-4-6(7)9(10,11)8(12)13/h2-7H,1H3
InChIKeyHAHTTZHGFXPNPD-UHFFFAOYSA-N
XLogP1.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.17
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3S)-1-(2,3,3a,7a-tetrahydroindol-1-yl)-3-fluorobutan-1-one
CID 177852092
2-(1,1,1-Trifluoro-4-methylpentan-2-yl)-3a,7a-dihydroisoindole-1,3-dione
CID 58920460
5-(Trifluoromethyl)-1,3,3a,7a-tetrahydroindol-2-one
CID 68402594
5-Fluoro-1,3,3a,7a-tetrahydroindol-2-one
CID 68402696
7-Fluoro-1-pentyl-3a,7a-dihydroindole-2,3-dione
CID 69113815
CID 123489663
CID 123489663
6-fluoro-1-propyl-3a,4-dihydro-3H-indol-2-one
CID 141049129
3,3-Difluoro-1-methyl-3a,4-dihydroindol-2-one
CID 141161913
3,3-Difluoro-1-(methoxymethyl)-3a,4-dihydroindol-2-one
CID 141185855
1-(2,2-Difluoroethyl)-3,3-dimethyl-3a,4-dihydroindol-2-one
CID 141437911
6-fluoro-1-methyl-7-prop-2-enyl-3a,4-dihydro-3H-indol-2-one
CID 141745718
(2-Methylpyrrolidin-1-yl)-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanone
CID 142809202

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-methyl-3a,7a-dihydroindol-2-one?
The IUPAC name of 3,3-difluoro-1-methyl-3a,7a-dihydroindol-2-one (CID 18956378) is 3,3-difluoro-1-methyl-3a,7a-dihydroindol-2-one.
What is the SMILES notation for 3,3-difluoro-1-methyl-3a,7a-dihydroindol-2-one?
The canonical SMILES for 3,3-difluoro-1-methyl-3a,7a-dihydroindol-2-one is CN1C(=O)C(F)(F)C2C=CC=CC21.
What is the InChIKey of 3,3-difluoro-1-methyl-3a,7a-dihydroindol-2-one?
The InChIKey is HAHTTZHGFXPNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NO/c1-12-7-5-3-2-4-6(7)9(10,11)8(12)13/h2-7H,1H3.
What are the key properties of 3,3-difluoro-1-methyl-3a,7a-dihydroindol-2-one?
3,3-difluoro-1-methyl-3a,7a-dihydroindol-2-one has a molecular weight of 185.17 g/mol, XLogP of 1.20, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-methyl-3a,7a-dihydroindol-2-one is sourced from PubChem (CID 18956378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).