N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,3,4,5,6-pentafluorobenzamide

C11H10F5NO4 — CID 5050206

IUPACN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,3,4,5,6-pentafluorobenzamide
SMILESO=C(NC(CO)(CO)CO)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H10F5NO4/c12-5-4(6(13)8(15)9(16)7(5)14)10(21)17-11(1-18,2-19)3-20/h18-20H,1-3H2,(H,17,21)
InChIKeyXPQDVDZVDOJIHT-UHFFFAOYSA-N
MW315.19 g/mol
LogP-0.17
Rot. Bonds5

About N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,3,4,5,6-pentafluorobenzamide

N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,3,4,5,6-pentafluorobenzamide (PubChem CID 5050206) has the molecular formula C11H10F5NO4 and a molecular weight of 315.19 g/mol. Its IUPAC name is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,3,4,5,6-pentafluorobenzamide.

Molecular Properties

Compound NameN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,3,4,5,6-pentafluorobenzamide
PubChem CID5050206
Molecular FormulaC11H10F5NO4
Molecular Weight315.19 g/mol
Exact Mass315.05
IUPAC NameN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,3,4,5,6-pentafluorobenzamide
SMILESO=C(NC(CO)(CO)CO)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H10F5NO4/c12-5-4(6(13)8(15)9(16)7(5)14)10(21)17-11(1-18,2-19)3-20/h18-20H,1-3H2,(H,17,21)
InChIKeyXPQDVDZVDOJIHT-UHFFFAOYSA-N
XLogP-0.17
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 5-0.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,3,4,5,6-pentafluorobenzamide?
The IUPAC name of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,3,4,5,6-pentafluorobenzamide (CID 5050206) is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,3,4,5,6-pentafluorobenzamide.
What is the SMILES notation for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,3,4,5,6-pentafluorobenzamide?
The canonical SMILES for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,3,4,5,6-pentafluorobenzamide is O=C(NC(CO)(CO)CO)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,3,4,5,6-pentafluorobenzamide?
The InChIKey is XPQDVDZVDOJIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F5NO4/c12-5-4(6(13)8(15)9(16)7(5)14)10(21)17-11(1-18,2-19)3-20/h18-20H,1-3H2,(H,17,21).
What are the key properties of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,3,4,5,6-pentafluorobenzamide?
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,3,4,5,6-pentafluorobenzamide has a molecular weight of 315.19 g/mol, XLogP of -0.17, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,3,4,5,6-pentafluorobenzamide is sourced from PubChem (CID 5050206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).