4-[[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-methyloxane-3,5-diol

C15H21FN2O4 — CID 129143254

IUPAC4-[[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-methyloxane-3,5-diol
SMILESCC1OC(CO)C(O)C(N/C=C(\N)c2cccc(F)c2)C1O
InChIInChI=1S/C15H21FN2O4/c1-8-14(20)13(15(21)12(7-19)22-8)18-6-11(17)9-3-2-4-10(16)5-9/h2-6,8,12-15,18-21H,7,17H2,1H3/b11-6-
InChIKeyPPDGSWLONNXUOP-WDZFZDKYSA-N
MW312.34 g/mol
LogP-0.46
Rot. Bonds4

About 4-[[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-methyloxane-3,5-diol

4-[[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-methyloxane-3,5-diol (PubChem CID 129143254) has the molecular formula C15H21FN2O4 and a molecular weight of 312.34 g/mol. Its IUPAC name is 4-[[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-methyloxane-3,5-diol.

Molecular Properties

Compound Name4-[[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-methyloxane-3,5-diol
PubChem CID129143254
Molecular FormulaC15H21FN2O4
Molecular Weight312.34 g/mol
Exact Mass312.15
IUPAC Name4-[[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-methyloxane-3,5-diol
SMILESCC1OC(CO)C(O)C(N/C=C(\N)c2cccc(F)c2)C1O
InChIInChI=1S/C15H21FN2O4/c1-8-14(20)13(15(21)12(7-19)22-8)18-6-11(17)9-3-2-4-10(16)5-9/h2-6,8,12-15,18-21H,7,17H2,1H3/b11-6-
InChIKeyPPDGSWLONNXUOP-WDZFZDKYSA-N
XLogP-0.46
TPSA107.97 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 5-0.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-methyloxane-3,5-diol?
The IUPAC name of 4-[[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-methyloxane-3,5-diol (CID 129143254) is 4-[[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-methyloxane-3,5-diol.
What is the SMILES notation for 4-[[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-methyloxane-3,5-diol?
The canonical SMILES for 4-[[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-methyloxane-3,5-diol is CC1OC(CO)C(O)C(N/C=C(\N)c2cccc(F)c2)C1O.
What is the InChIKey of 4-[[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-methyloxane-3,5-diol?
The InChIKey is PPDGSWLONNXUOP-WDZFZDKYSA-N. The full InChI is InChI=1S/C15H21FN2O4/c1-8-14(20)13(15(21)12(7-19)22-8)18-6-11(17)9-3-2-4-10(16)5-9/h2-6,8,12-15,18-21H,7,17H2,1H3/b11-6-.
What are the key properties of 4-[[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-methyloxane-3,5-diol?
4-[[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-methyloxane-3,5-diol has a molecular weight of 312.34 g/mol, XLogP of -0.46, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-methyloxane-3,5-diol is sourced from PubChem (CID 129143254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).