3a-(difluoromethyl)-1-methyl-3,4,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one

C9H14F2N2O — CID 105455972

IUPAC3a-(difluoromethyl)-1-methyl-3,4,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one
SMILESCN1C(=O)CC2(C(F)F)CNCCC12
InChIInChI=1S/C9H14F2N2O/c1-13-6-2-3-12-5-9(6,8(10)11)4-7(13)14/h6,8,12H,2-5H2,1H3
InChIKeyCTADMKBFIVPCDH-UHFFFAOYSA-N
MW204.22 g/mol
LogP0.46
Rot. Bonds1

About 3a-(difluoromethyl)-1-methyl-3,4,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one

3a-(difluoromethyl)-1-methyl-3,4,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one (PubChem CID 105455972) has the molecular formula C9H14F2N2O and a molecular weight of 204.22 g/mol. Its IUPAC name is 3a-(difluoromethyl)-1-methyl-3,4,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one.

Molecular Properties

Compound Name3a-(difluoromethyl)-1-methyl-3,4,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one
PubChem CID105455972
Molecular FormulaC9H14F2N2O
Molecular Weight204.22 g/mol
Exact Mass204.11
IUPAC Name3a-(difluoromethyl)-1-methyl-3,4,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one
SMILESCN1C(=O)CC2(C(F)F)CNCCC12
InChIInChI=1S/C9H14F2N2O/c1-13-6-2-3-12-5-9(6,8(10)11)4-7(13)14/h6,8,12H,2-5H2,1H3
InChIKeyCTADMKBFIVPCDH-UHFFFAOYSA-N
XLogP0.46
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3a-(difluoromethyl)-1-methyl-3,4,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one?
The IUPAC name of 3a-(difluoromethyl)-1-methyl-3,4,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one (CID 105455972) is 3a-(difluoromethyl)-1-methyl-3,4,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one.
What is the SMILES notation for 3a-(difluoromethyl)-1-methyl-3,4,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one?
The canonical SMILES for 3a-(difluoromethyl)-1-methyl-3,4,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one is CN1C(=O)CC2(C(F)F)CNCCC12.
What is the InChIKey of 3a-(difluoromethyl)-1-methyl-3,4,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one?
The InChIKey is CTADMKBFIVPCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N2O/c1-13-6-2-3-12-5-9(6,8(10)11)4-7(13)14/h6,8,12H,2-5H2,1H3.
What are the key properties of 3a-(difluoromethyl)-1-methyl-3,4,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one?
3a-(difluoromethyl)-1-methyl-3,4,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one has a molecular weight of 204.22 g/mol, XLogP of 0.46, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-(difluoromethyl)-1-methyl-3,4,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one is sourced from PubChem (CID 105455972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).