5-bromo-3-fluoro-N-methyl-N-[[(3R)-oxan-3-yl]methyl]pyridin-2-amine

C12H16BrFN2O — CID 129413890

IUPAC5-bromo-3-fluoro-N-methyl-N-[[(3R)-oxan-3-yl]methyl]pyridin-2-amine
SMILESCN(C[C@H]1CCCOC1)c1ncc(Br)cc1F
InChIInChI=1S/C12H16BrFN2O/c1-16(7-9-3-2-4-17-8-9)12-11(14)5-10(13)6-15-12/h5-6,9H,2-4,7-8H2,1H3/t9-/m1/s1
InChIKeyVLUQYNNQZWIZGR-SECBINFHSA-N
MW303.17 g/mol
LogP2.85
Rot. Bonds3

About 5-bromo-3-fluoro-N-methyl-N-[[(3R)-oxan-3-yl]methyl]pyridin-2-amine

5-bromo-3-fluoro-N-methyl-N-[[(3R)-oxan-3-yl]methyl]pyridin-2-amine (PubChem CID 129413890) has the molecular formula C12H16BrFN2O and a molecular weight of 303.17 g/mol. Its IUPAC name is 5-bromo-3-fluoro-N-methyl-N-[[(3R)-oxan-3-yl]methyl]pyridin-2-amine.

Molecular Properties

Compound Name5-bromo-3-fluoro-N-methyl-N-[[(3R)-oxan-3-yl]methyl]pyridin-2-amine
PubChem CID129413890
Molecular FormulaC12H16BrFN2O
Molecular Weight303.17 g/mol
Exact Mass302.04
IUPAC Name5-bromo-3-fluoro-N-methyl-N-[[(3R)-oxan-3-yl]methyl]pyridin-2-amine
SMILESCN(C[C@H]1CCCOC1)c1ncc(Br)cc1F
InChIInChI=1S/C12H16BrFN2O/c1-16(7-9-3-2-4-17-8-9)12-11(14)5-10(13)6-15-12/h5-6,9H,2-4,7-8H2,1H3/t9-/m1/s1
InChIKeyVLUQYNNQZWIZGR-SECBINFHSA-N
XLogP2.85
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.17
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-fluoro-N-methyl-N-[[(3R)-oxan-3-yl]methyl]pyridin-2-amine?
The IUPAC name of 5-bromo-3-fluoro-N-methyl-N-[[(3R)-oxan-3-yl]methyl]pyridin-2-amine (CID 129413890) is 5-bromo-3-fluoro-N-methyl-N-[[(3R)-oxan-3-yl]methyl]pyridin-2-amine.
What is the SMILES notation for 5-bromo-3-fluoro-N-methyl-N-[[(3R)-oxan-3-yl]methyl]pyridin-2-amine?
The canonical SMILES for 5-bromo-3-fluoro-N-methyl-N-[[(3R)-oxan-3-yl]methyl]pyridin-2-amine is CN(C[C@H]1CCCOC1)c1ncc(Br)cc1F.
What is the InChIKey of 5-bromo-3-fluoro-N-methyl-N-[[(3R)-oxan-3-yl]methyl]pyridin-2-amine?
The InChIKey is VLUQYNNQZWIZGR-SECBINFHSA-N. The full InChI is InChI=1S/C12H16BrFN2O/c1-16(7-9-3-2-4-17-8-9)12-11(14)5-10(13)6-15-12/h5-6,9H,2-4,7-8H2,1H3/t9-/m1/s1.
What are the key properties of 5-bromo-3-fluoro-N-methyl-N-[[(3R)-oxan-3-yl]methyl]pyridin-2-amine?
5-bromo-3-fluoro-N-methyl-N-[[(3R)-oxan-3-yl]methyl]pyridin-2-amine has a molecular weight of 303.17 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-fluoro-N-methyl-N-[[(3R)-oxan-3-yl]methyl]pyridin-2-amine is sourced from PubChem (CID 129413890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).