(2R,3R,5S,6R)-5-amino-2-(aminomethyl)-4,4-difluoro-6-propan-2-yloxan-3-ol

C9H18F2N2O2 — CID 164843904

IUPAC(2R,3R,5S,6R)-5-amino-2-(aminomethyl)-4,4-difluoro-6-propan-2-yloxan-3-ol
SMILESCC(C)[C@H]1O[C@H](CN)[C@@H](O)C(F)(F)[C@H]1N
InChIInChI=1S/C9H18F2N2O2/c1-4(2)6-7(13)9(10,11)8(14)5(3-12)15-6/h4-8,14H,3,12-13H2,1-2H3/t5-,6-,7+,8-/m1/s1
InChIKeyOBIJHSDJPBSZOG-OOJXKGFFSA-N
MW224.25 g/mol
LogP-0.31
Rot. Bonds2

About (2R,3R,5S,6R)-5-amino-2-(aminomethyl)-4,4-difluoro-6-propan-2-yloxan-3-ol

(2R,3R,5S,6R)-5-amino-2-(aminomethyl)-4,4-difluoro-6-propan-2-yloxan-3-ol (PubChem CID 164843904) has the molecular formula C9H18F2N2O2 and a molecular weight of 224.25 g/mol. Its IUPAC name is (2R,3R,5S,6R)-5-amino-2-(aminomethyl)-4,4-difluoro-6-propan-2-yloxan-3-ol.

Molecular Properties

Compound Name(2R,3R,5S,6R)-5-amino-2-(aminomethyl)-4,4-difluoro-6-propan-2-yloxan-3-ol
PubChem CID164843904
Molecular FormulaC9H18F2N2O2
Molecular Weight224.25 g/mol
Exact Mass224.13
IUPAC Name(2R,3R,5S,6R)-5-amino-2-(aminomethyl)-4,4-difluoro-6-propan-2-yloxan-3-ol
SMILESCC(C)[C@H]1O[C@H](CN)[C@@H](O)C(F)(F)[C@H]1N
InChIInChI=1S/C9H18F2N2O2/c1-4(2)6-7(13)9(10,11)8(14)5(3-12)15-6/h4-8,14H,3,12-13H2,1-2H3/t5-,6-,7+,8-/m1/s1
InChIKeyOBIJHSDJPBSZOG-OOJXKGFFSA-N
XLogP-0.31
TPSA81.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S,6R)-5-amino-2-(aminomethyl)-4,4-difluoro-6-propan-2-yloxan-3-ol?
The IUPAC name of (2R,3R,5S,6R)-5-amino-2-(aminomethyl)-4,4-difluoro-6-propan-2-yloxan-3-ol (CID 164843904) is (2R,3R,5S,6R)-5-amino-2-(aminomethyl)-4,4-difluoro-6-propan-2-yloxan-3-ol.
What is the SMILES notation for (2R,3R,5S,6R)-5-amino-2-(aminomethyl)-4,4-difluoro-6-propan-2-yloxan-3-ol?
The canonical SMILES for (2R,3R,5S,6R)-5-amino-2-(aminomethyl)-4,4-difluoro-6-propan-2-yloxan-3-ol is CC(C)[C@H]1O[C@H](CN)[C@@H](O)C(F)(F)[C@H]1N.
What is the InChIKey of (2R,3R,5S,6R)-5-amino-2-(aminomethyl)-4,4-difluoro-6-propan-2-yloxan-3-ol?
The InChIKey is OBIJHSDJPBSZOG-OOJXKGFFSA-N. The full InChI is InChI=1S/C9H18F2N2O2/c1-4(2)6-7(13)9(10,11)8(14)5(3-12)15-6/h4-8,14H,3,12-13H2,1-2H3/t5-,6-,7+,8-/m1/s1.
What are the key properties of (2R,3R,5S,6R)-5-amino-2-(aminomethyl)-4,4-difluoro-6-propan-2-yloxan-3-ol?
(2R,3R,5S,6R)-5-amino-2-(aminomethyl)-4,4-difluoro-6-propan-2-yloxan-3-ol has a molecular weight of 224.25 g/mol, XLogP of -0.31, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S,6R)-5-amino-2-(aminomethyl)-4,4-difluoro-6-propan-2-yloxan-3-ol is sourced from PubChem (CID 164843904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).