1-[1-(aminomethyl)-4,6-difluoro-1,3-dihydroisoindol-2-yl]propan-2-ol

C12H16F2N2O — CID 82545074

IUPAC1-[1-(aminomethyl)-4,6-difluoro-1,3-dihydroisoindol-2-yl]propan-2-ol
SMILESCC(O)CN1Cc2c(F)cc(F)cc2C1CN
InChIInChI=1S/C12H16F2N2O/c1-7(17)5-16-6-10-9(12(16)4-15)2-8(13)3-11(10)14/h2-3,7,12,17H,4-6,15H2,1H3
InChIKeyYPKZFNOKLOKTDE-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.16
Rot. Bonds3

About 1-[1-(aminomethyl)-4,6-difluoro-1,3-dihydroisoindol-2-yl]propan-2-ol

1-[1-(aminomethyl)-4,6-difluoro-1,3-dihydroisoindol-2-yl]propan-2-ol (PubChem CID 82545074) has the molecular formula C12H16F2N2O and a molecular weight of 242.27 g/mol. Its IUPAC name is 1-[1-(aminomethyl)-4,6-difluoro-1,3-dihydroisoindol-2-yl]propan-2-ol.

Molecular Properties

Compound Name1-[1-(aminomethyl)-4,6-difluoro-1,3-dihydroisoindol-2-yl]propan-2-ol
PubChem CID82545074
Molecular FormulaC12H16F2N2O
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name1-[1-(aminomethyl)-4,6-difluoro-1,3-dihydroisoindol-2-yl]propan-2-ol
SMILESCC(O)CN1Cc2c(F)cc(F)cc2C1CN
InChIInChI=1S/C12H16F2N2O/c1-7(17)5-16-6-10-9(12(16)4-15)2-8(13)3-11(10)14/h2-3,7,12,17H,4-6,15H2,1H3
InChIKeyYPKZFNOKLOKTDE-UHFFFAOYSA-N
XLogP1.16
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)-4,6-difluoro-1,3-dihydroisoindol-2-yl]propan-2-ol?
The IUPAC name of 1-[1-(aminomethyl)-4,6-difluoro-1,3-dihydroisoindol-2-yl]propan-2-ol (CID 82545074) is 1-[1-(aminomethyl)-4,6-difluoro-1,3-dihydroisoindol-2-yl]propan-2-ol.
What is the SMILES notation for 1-[1-(aminomethyl)-4,6-difluoro-1,3-dihydroisoindol-2-yl]propan-2-ol?
The canonical SMILES for 1-[1-(aminomethyl)-4,6-difluoro-1,3-dihydroisoindol-2-yl]propan-2-ol is CC(O)CN1Cc2c(F)cc(F)cc2C1CN.
What is the InChIKey of 1-[1-(aminomethyl)-4,6-difluoro-1,3-dihydroisoindol-2-yl]propan-2-ol?
The InChIKey is YPKZFNOKLOKTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O/c1-7(17)5-16-6-10-9(12(16)4-15)2-8(13)3-11(10)14/h2-3,7,12,17H,4-6,15H2,1H3.
What are the key properties of 1-[1-(aminomethyl)-4,6-difluoro-1,3-dihydroisoindol-2-yl]propan-2-ol?
1-[1-(aminomethyl)-4,6-difluoro-1,3-dihydroisoindol-2-yl]propan-2-ol has a molecular weight of 242.27 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminomethyl)-4,6-difluoro-1,3-dihydroisoindol-2-yl]propan-2-ol is sourced from PubChem (CID 82545074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).