N-[(2R,3R,4R,6R)-6-chloro-4-hydroxy-2-methyloxan-3-yl]-2,2,2-trifluoroacetamide

C8H11ClF3NO3 — CID 57070881

IUPACN-[(2R,3R,4R,6R)-6-chloro-4-hydroxy-2-methyloxan-3-yl]-2,2,2-trifluoroacetamide
SMILESC[C@H]1O[C@H](Cl)C[C@@H](O)[C@H]1NC(=O)C(F)(F)F
InChIInChI=1S/C8H11ClF3NO3/c1-3-6(4(14)2-5(9)16-3)13-7(15)8(10,11)12/h3-6,14H,2H2,1H3,(H,13,15)/t3-,4-,5+,6+/m1/s1
InChIKeyPFNUKWPRCOXCPF-ZXXMMSQZSA-N
MW261.63 g/mol
LogP0.77
Rot. Bonds1

About N-[(2R,3R,4R,6R)-6-chloro-4-hydroxy-2-methyloxan-3-yl]-2,2,2-trifluoroacetamide

N-[(2R,3R,4R,6R)-6-chloro-4-hydroxy-2-methyloxan-3-yl]-2,2,2-trifluoroacetamide (PubChem CID 57070881) has the molecular formula C8H11ClF3NO3 and a molecular weight of 261.63 g/mol. Its IUPAC name is N-[(2R,3R,4R,6R)-6-chloro-4-hydroxy-2-methyloxan-3-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(2R,3R,4R,6R)-6-chloro-4-hydroxy-2-methyloxan-3-yl]-2,2,2-trifluoroacetamide
PubChem CID57070881
Molecular FormulaC8H11ClF3NO3
Molecular Weight261.63 g/mol
Exact Mass261.04
IUPAC NameN-[(2R,3R,4R,6R)-6-chloro-4-hydroxy-2-methyloxan-3-yl]-2,2,2-trifluoroacetamide
SMILESC[C@H]1O[C@H](Cl)C[C@@H](O)[C@H]1NC(=O)C(F)(F)F
InChIInChI=1S/C8H11ClF3NO3/c1-3-6(4(14)2-5(9)16-3)13-7(15)8(10,11)12/h3-6,14H,2H2,1H3,(H,13,15)/t3-,4-,5+,6+/m1/s1
InChIKeyPFNUKWPRCOXCPF-ZXXMMSQZSA-N
XLogP0.77
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.63
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,6R)-6-chloro-4-hydroxy-2-methyloxan-3-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(2R,3R,4R,6R)-6-chloro-4-hydroxy-2-methyloxan-3-yl]-2,2,2-trifluoroacetamide (CID 57070881) is N-[(2R,3R,4R,6R)-6-chloro-4-hydroxy-2-methyloxan-3-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(2R,3R,4R,6R)-6-chloro-4-hydroxy-2-methyloxan-3-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(2R,3R,4R,6R)-6-chloro-4-hydroxy-2-methyloxan-3-yl]-2,2,2-trifluoroacetamide is C[C@H]1O[C@H](Cl)C[C@@H](O)[C@H]1NC(=O)C(F)(F)F.
What is the InChIKey of N-[(2R,3R,4R,6R)-6-chloro-4-hydroxy-2-methyloxan-3-yl]-2,2,2-trifluoroacetamide?
The InChIKey is PFNUKWPRCOXCPF-ZXXMMSQZSA-N. The full InChI is InChI=1S/C8H11ClF3NO3/c1-3-6(4(14)2-5(9)16-3)13-7(15)8(10,11)12/h3-6,14H,2H2,1H3,(H,13,15)/t3-,4-,5+,6+/m1/s1.
What are the key properties of N-[(2R,3R,4R,6R)-6-chloro-4-hydroxy-2-methyloxan-3-yl]-2,2,2-trifluoroacetamide?
N-[(2R,3R,4R,6R)-6-chloro-4-hydroxy-2-methyloxan-3-yl]-2,2,2-trifluoroacetamide has a molecular weight of 261.63 g/mol, XLogP of 0.77, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4R,6R)-6-chloro-4-hydroxy-2-methyloxan-3-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 57070881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).