6-[(3S)-3-methylmorpholin-4-yl]-4-N-(4,4,4-trifluorobutan-2-yl)pyridine-3,4-diamine

C14H21F3N4O — CID 118067791

IUPAC6-[(3S)-3-methylmorpholin-4-yl]-4-N-(4,4,4-trifluorobutan-2-yl)pyridine-3,4-diamine
SMILESCC(CC(F)(F)F)Nc1cc(N2CCOC[C@@H]2C)ncc1N
InChIInChI=1S/C14H21F3N4O/c1-9(6-14(15,16)17)20-12-5-13(19-7-11(12)18)21-3-4-22-8-10(21)2/h5,7,9-10H,3-4,6,8,18H2,1-2H3,(H,19,20)/t9?,10-/m0/s1
InChIKeyFESMFRCZDFROGN-AXDSSHIGSA-N
MW318.34 g/mol
LogP2.64
Rot. Bonds4

About 6-[(3S)-3-methylmorpholin-4-yl]-4-N-(4,4,4-trifluorobutan-2-yl)pyridine-3,4-diamine

6-[(3S)-3-methylmorpholin-4-yl]-4-N-(4,4,4-trifluorobutan-2-yl)pyridine-3,4-diamine (PubChem CID 118067791) has the molecular formula C14H21F3N4O and a molecular weight of 318.34 g/mol. Its IUPAC name is 6-[(3S)-3-methylmorpholin-4-yl]-4-N-(4,4,4-trifluorobutan-2-yl)pyridine-3,4-diamine.

Molecular Properties

Compound Name6-[(3S)-3-methylmorpholin-4-yl]-4-N-(4,4,4-trifluorobutan-2-yl)pyridine-3,4-diamine
PubChem CID118067791
Molecular FormulaC14H21F3N4O
Molecular Weight318.34 g/mol
Exact Mass318.17
IUPAC Name6-[(3S)-3-methylmorpholin-4-yl]-4-N-(4,4,4-trifluorobutan-2-yl)pyridine-3,4-diamine
SMILESCC(CC(F)(F)F)Nc1cc(N2CCOC[C@@H]2C)ncc1N
InChIInChI=1S/C14H21F3N4O/c1-9(6-14(15,16)17)20-12-5-13(19-7-11(12)18)21-3-4-22-8-10(21)2/h5,7,9-10H,3-4,6,8,18H2,1-2H3,(H,19,20)/t9?,10-/m0/s1
InChIKeyFESMFRCZDFROGN-AXDSSHIGSA-N
XLogP2.64
TPSA63.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-methylmorpholin-4-yl]-4-N-(4,4,4-trifluorobutan-2-yl)pyridine-3,4-diamine?
The IUPAC name of 6-[(3S)-3-methylmorpholin-4-yl]-4-N-(4,4,4-trifluorobutan-2-yl)pyridine-3,4-diamine (CID 118067791) is 6-[(3S)-3-methylmorpholin-4-yl]-4-N-(4,4,4-trifluorobutan-2-yl)pyridine-3,4-diamine.
What is the SMILES notation for 6-[(3S)-3-methylmorpholin-4-yl]-4-N-(4,4,4-trifluorobutan-2-yl)pyridine-3,4-diamine?
The canonical SMILES for 6-[(3S)-3-methylmorpholin-4-yl]-4-N-(4,4,4-trifluorobutan-2-yl)pyridine-3,4-diamine is CC(CC(F)(F)F)Nc1cc(N2CCOC[C@@H]2C)ncc1N.
What is the InChIKey of 6-[(3S)-3-methylmorpholin-4-yl]-4-N-(4,4,4-trifluorobutan-2-yl)pyridine-3,4-diamine?
The InChIKey is FESMFRCZDFROGN-AXDSSHIGSA-N. The full InChI is InChI=1S/C14H21F3N4O/c1-9(6-14(15,16)17)20-12-5-13(19-7-11(12)18)21-3-4-22-8-10(21)2/h5,7,9-10H,3-4,6,8,18H2,1-2H3,(H,19,20)/t9?,10-/m0/s1.
What are the key properties of 6-[(3S)-3-methylmorpholin-4-yl]-4-N-(4,4,4-trifluorobutan-2-yl)pyridine-3,4-diamine?
6-[(3S)-3-methylmorpholin-4-yl]-4-N-(4,4,4-trifluorobutan-2-yl)pyridine-3,4-diamine has a molecular weight of 318.34 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-methylmorpholin-4-yl]-4-N-(4,4,4-trifluorobutan-2-yl)pyridine-3,4-diamine is sourced from PubChem (CID 118067791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).