3-amino-1-[(3,3-difluorocyclohexyl)methyl]pyridin-2-one

C12H16F2N2O — CID 114224031

IUPAC3-amino-1-[(3,3-difluorocyclohexyl)methyl]pyridin-2-one
SMILESNc1cccn(CC2CCCC(F)(F)C2)c1=O
InChIInChI=1S/C12H16F2N2O/c13-12(14)5-1-3-9(7-12)8-16-6-2-4-10(15)11(16)17/h2,4,6,9H,1,3,5,7-8,15H2
InChIKeyFTTMSHNNUWWQGT-UHFFFAOYSA-N
MW242.27 g/mol
LogP2.26
Rot. Bonds2

About 3-amino-1-[(3,3-difluorocyclohexyl)methyl]pyridin-2-one

3-amino-1-[(3,3-difluorocyclohexyl)methyl]pyridin-2-one (PubChem CID 114224031) has the molecular formula C12H16F2N2O and a molecular weight of 242.27 g/mol. Its IUPAC name is 3-amino-1-[(3,3-difluorocyclohexyl)methyl]pyridin-2-one.

Molecular Properties

Compound Name3-amino-1-[(3,3-difluorocyclohexyl)methyl]pyridin-2-one
PubChem CID114224031
Molecular FormulaC12H16F2N2O
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name3-amino-1-[(3,3-difluorocyclohexyl)methyl]pyridin-2-one
SMILESNc1cccn(CC2CCCC(F)(F)C2)c1=O
InChIInChI=1S/C12H16F2N2O/c13-12(14)5-1-3-9(7-12)8-16-6-2-4-10(15)11(16)17/h2,4,6,9H,1,3,5,7-8,15H2
InChIKeyFTTMSHNNUWWQGT-UHFFFAOYSA-N
XLogP2.26
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(3,3-difluorocyclohexyl)methyl]pyridin-2-one?
The IUPAC name of 3-amino-1-[(3,3-difluorocyclohexyl)methyl]pyridin-2-one (CID 114224031) is 3-amino-1-[(3,3-difluorocyclohexyl)methyl]pyridin-2-one.
What is the SMILES notation for 3-amino-1-[(3,3-difluorocyclohexyl)methyl]pyridin-2-one?
The canonical SMILES for 3-amino-1-[(3,3-difluorocyclohexyl)methyl]pyridin-2-one is Nc1cccn(CC2CCCC(F)(F)C2)c1=O.
What is the InChIKey of 3-amino-1-[(3,3-difluorocyclohexyl)methyl]pyridin-2-one?
The InChIKey is FTTMSHNNUWWQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O/c13-12(14)5-1-3-9(7-12)8-16-6-2-4-10(15)11(16)17/h2,4,6,9H,1,3,5,7-8,15H2.
What are the key properties of 3-amino-1-[(3,3-difluorocyclohexyl)methyl]pyridin-2-one?
3-amino-1-[(3,3-difluorocyclohexyl)methyl]pyridin-2-one has a molecular weight of 242.27 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(3,3-difluorocyclohexyl)methyl]pyridin-2-one is sourced from PubChem (CID 114224031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).