2-(3-amino-2,2-difluoropropyl)-3-methylideneisoindol-1-one

C12H12F2N2O — CID 114384578

IUPAC2-(3-amino-2,2-difluoropropyl)-3-methylideneisoindol-1-one
SMILESC=C1c2ccccc2C(=O)N1CC(F)(F)CN
InChIInChI=1S/C12H12F2N2O/c1-8-9-4-2-3-5-10(9)11(17)16(8)7-12(13,14)6-15/h2-5H,1,6-7,15H2
InChIKeyYACPTBIKKPPOCB-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.71
Rot. Bonds3

About 2-(3-amino-2,2-difluoropropyl)-3-methylideneisoindol-1-one

2-(3-amino-2,2-difluoropropyl)-3-methylideneisoindol-1-one (PubChem CID 114384578) has the molecular formula C12H12F2N2O and a molecular weight of 238.24 g/mol. Its IUPAC name is 2-(3-amino-2,2-difluoropropyl)-3-methylideneisoindol-1-one.

Molecular Properties

Compound Name2-(3-amino-2,2-difluoropropyl)-3-methylideneisoindol-1-one
PubChem CID114384578
Molecular FormulaC12H12F2N2O
Molecular Weight238.24 g/mol
Exact Mass238.09
IUPAC Name2-(3-amino-2,2-difluoropropyl)-3-methylideneisoindol-1-one
SMILESC=C1c2ccccc2C(=O)N1CC(F)(F)CN
InChIInChI=1S/C12H12F2N2O/c1-8-9-4-2-3-5-10(9)11(17)16(8)7-12(13,14)6-15/h2-5H,1,6-7,15H2
InChIKeyYACPTBIKKPPOCB-UHFFFAOYSA-N
XLogP1.71
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;2,2,2-trifluoroethanamine;2-(2,2,2-trifluoroethyl)isoindole-1,3-dione
CID 164901575
3-methylidene-2-(2-sulfanylethyl)isoindol-1-one
CID 142003897
2-(1-methylidene-3-oxoisoindol-2-yl)ethanethioamide
CID 143782156
2-(2-amino-2-phenylethyl)-3-methylideneisoindol-1-one
CID 63120879
1-(3-amino-2,2-difluoropropyl)-3,4-dimethylpyrrole-2,5-dione
CID 114384586
2-[(1-aminocyclobutyl)methyl]-3-methylideneisoindol-1-one
CID 103354311
2-(5-hydroxypentyl)-3-methylideneisoindol-1-one
CID 107319609
2-[3,3,3-trifluoro-2-phenyl-2-(trifluoromethyl)propyl]isoindole-1,3-dione
CID 87759453
2-(2-aminoethyl)isoindole-1,3-dione;hydrochloride
CID 22063849
2-(trimethylstannylmethyl)isoindole-1,3-dione
CID 10426383
2-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)isoindole-1,3-dione
CID 67383644
[1,1-dideuterio-3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl] trifluoromethanesulfonate
CID 175863865

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-2,2-difluoropropyl)-3-methylideneisoindol-1-one?
The IUPAC name of 2-(3-amino-2,2-difluoropropyl)-3-methylideneisoindol-1-one (CID 114384578) is 2-(3-amino-2,2-difluoropropyl)-3-methylideneisoindol-1-one.
What is the SMILES notation for 2-(3-amino-2,2-difluoropropyl)-3-methylideneisoindol-1-one?
The canonical SMILES for 2-(3-amino-2,2-difluoropropyl)-3-methylideneisoindol-1-one is C=C1c2ccccc2C(=O)N1CC(F)(F)CN.
What is the InChIKey of 2-(3-amino-2,2-difluoropropyl)-3-methylideneisoindol-1-one?
The InChIKey is YACPTBIKKPPOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O/c1-8-9-4-2-3-5-10(9)11(17)16(8)7-12(13,14)6-15/h2-5H,1,6-7,15H2.
What are the key properties of 2-(3-amino-2,2-difluoropropyl)-3-methylideneisoindol-1-one?
2-(3-amino-2,2-difluoropropyl)-3-methylideneisoindol-1-one has a molecular weight of 238.24 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-2,2-difluoropropyl)-3-methylideneisoindol-1-one is sourced from PubChem (CID 114384578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).