N-[(2S,3R,4S)-6-chloro-2,3-dimethyloxan-4-yl]-2,2,2-trifluoroacetamide

C9H13ClF3NO2 — CID 88700101

IUPACN-[(2S,3R,4S)-6-chloro-2,3-dimethyloxan-4-yl]-2,2,2-trifluoroacetamide
SMILESC[C@@H]1[C@@H](NC(=O)C(F)(F)F)CC(Cl)O[C@H]1C
InChIInChI=1S/C9H13ClF3NO2/c1-4-5(2)16-7(10)3-6(4)14-8(15)9(11,12)13/h4-7H,3H2,1-2H3,(H,14,15)/t4-,5-,6-,7?/m0/s1
InChIKeyJMEWGDMNKVODJC-OGCTWPHMSA-N
MW259.66 g/mol
LogP2.04
Rot. Bonds1

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

N-[(2S,3R,4S)-6-chloro-2,3-dimethyloxan-4-yl]-2,2,2-trifluoroacetamide (PubChem CID 88700101) has the molecular formula C9H13ClF3NO2 and a molecular weight of 259.66 g/mol. Its IUPAC name is N-[(2S,3R,4S)-6-chloro-2,3-dimethyloxan-4-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(2S,3R,4S)-6-chloro-2,3-dimethyloxan-4-yl]-2,2,2-trifluoroacetamide
PubChem CID88700101
Molecular FormulaC9H13ClF3NO2
Molecular Weight259.66 g/mol
Exact Mass259.06
IUPAC NameN-[(2S,3R,4S)-6-chloro-2,3-dimethyloxan-4-yl]-2,2,2-trifluoroacetamide
SMILESC[C@@H]1[C@@H](NC(=O)C(F)(F)F)CC(Cl)O[C@H]1C
InChIInChI=1S/C9H13ClF3NO2/c1-4-5(2)16-7(10)3-6(4)14-8(15)9(11,12)13/h4-7H,3H2,1-2H3,(H,14,15)/t4-,5-,6-,7?/m0/s1
InChIKeyJMEWGDMNKVODJC-OGCTWPHMSA-N
XLogP2.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.66
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(2S,3R,4S)-6-chloro-2,3-dimethyloxan-4-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(2S,3R,4S)-6-chloro-2,3-dimethyloxan-4-yl]-2,2,2-trifluoroacetamide (CID 88700101) is N-[(2S,3R,4S)-6-chloro-2,3-dimethyloxan-4-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(2S,3R,4S)-6-chloro-2,3-dimethyloxan-4-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(2S,3R,4S)-6-chloro-2,3-dimethyloxan-4-yl]-2,2,2-trifluoroacetamide is C[C@@H]1[C@@H](NC(=O)C(F)(F)F)CC(Cl)O[C@H]1C.
What is the InChIKey of N-[(2S,3R,4S)-6-chloro-2,3-dimethyloxan-4-yl]-2,2,2-trifluoroacetamide?
The InChIKey is JMEWGDMNKVODJC-OGCTWPHMSA-N. The full InChI is InChI=1S/C9H13ClF3NO2/c1-4-5(2)16-7(10)3-6(4)14-8(15)9(11,12)13/h4-7H,3H2,1-2H3,(H,14,15)/t4-,5-,6-,7?/m0/s1.
What are the key properties of N-[(2S,3R,4S)-6-chloro-2,3-dimethyloxan-4-yl]-2,2,2-trifluoroacetamide?
N-[(2S,3R,4S)-6-chloro-2,3-dimethyloxan-4-yl]-2,2,2-trifluoroacetamide has a molecular weight of 259.66 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4S)-6-chloro-2,3-dimethyloxan-4-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 88700101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).