(2S,3S)-3-amino-4,4-difluoro-4-pyridin-2-ylbutane-1,2-diol

C9H12F2N2O2 — CID 135132840

IUPAC(2S,3S)-3-amino-4,4-difluoro-4-pyridin-2-ylbutane-1,2-diol
SMILESN[C@@H]([C@H](O)CO)C(F)(F)c1ccccn1
InChIInChI=1S/C9H12F2N2O2/c10-9(11,8(12)6(15)5-14)7-3-1-2-4-13-7/h1-4,6,8,14-15H,5,12H2/t6-,8+/m1/s1
InChIKeySHGOMKLKMHMERS-SVRRBLITSA-N
MW218.20 g/mol
LogP-0.15
Rot. Bonds4

About (2S,3S)-3-amino-4,4-difluoro-4-pyridin-2-ylbutane-1,2-diol

(2S,3S)-3-amino-4,4-difluoro-4-pyridin-2-ylbutane-1,2-diol (PubChem CID 135132840) has the molecular formula C9H12F2N2O2 and a molecular weight of 218.20 g/mol. Its IUPAC name is (2S,3S)-3-amino-4,4-difluoro-4-pyridin-2-ylbutane-1,2-diol.

Molecular Properties

Compound Name(2S,3S)-3-amino-4,4-difluoro-4-pyridin-2-ylbutane-1,2-diol
PubChem CID135132840
Molecular FormulaC9H12F2N2O2
Molecular Weight218.20 g/mol
Exact Mass218.09
IUPAC Name(2S,3S)-3-amino-4,4-difluoro-4-pyridin-2-ylbutane-1,2-diol
SMILESN[C@@H]([C@H](O)CO)C(F)(F)c1ccccn1
InChIInChI=1S/C9H12F2N2O2/c10-9(11,8(12)6(15)5-14)7-3-1-2-4-13-7/h1-4,6,8,14-15H,5,12H2/t6-,8+/m1/s1
InChIKeySHGOMKLKMHMERS-SVRRBLITSA-N
XLogP-0.15
TPSA79.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-amino-4,4-difluoro-4-pyridin-2-ylbutane-1,2-diol?
The IUPAC name of (2S,3S)-3-amino-4,4-difluoro-4-pyridin-2-ylbutane-1,2-diol (CID 135132840) is (2S,3S)-3-amino-4,4-difluoro-4-pyridin-2-ylbutane-1,2-diol.
What is the SMILES notation for (2S,3S)-3-amino-4,4-difluoro-4-pyridin-2-ylbutane-1,2-diol?
The canonical SMILES for (2S,3S)-3-amino-4,4-difluoro-4-pyridin-2-ylbutane-1,2-diol is N[C@@H]([C@H](O)CO)C(F)(F)c1ccccn1.
What is the InChIKey of (2S,3S)-3-amino-4,4-difluoro-4-pyridin-2-ylbutane-1,2-diol?
The InChIKey is SHGOMKLKMHMERS-SVRRBLITSA-N. The full InChI is InChI=1S/C9H12F2N2O2/c10-9(11,8(12)6(15)5-14)7-3-1-2-4-13-7/h1-4,6,8,14-15H,5,12H2/t6-,8+/m1/s1.
What are the key properties of (2S,3S)-3-amino-4,4-difluoro-4-pyridin-2-ylbutane-1,2-diol?
(2S,3S)-3-amino-4,4-difluoro-4-pyridin-2-ylbutane-1,2-diol has a molecular weight of 218.20 g/mol, XLogP of -0.15, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-amino-4,4-difluoro-4-pyridin-2-ylbutane-1,2-diol is sourced from PubChem (CID 135132840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).