N-[(2S,3S,4S)-6-chloro-3-methoxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide

C9H13ClF3NO3 — CID 14760122

IUPACN-[(2S,3S,4S)-6-chloro-3-methoxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide
SMILESCO[C@H]1[C@@H](NC(=O)C(F)(F)F)CC(Cl)O[C@H]1C
InChIInChI=1S/C9H13ClF3NO3/c1-4-7(16-2)5(3-6(10)17-4)14-8(15)9(11,12)13/h4-7H,3H2,1-2H3,(H,14,15)/t4-,5-,6?,7+/m0/s1
InChIKeyIMQLDNVZBGDRRH-WJCGWMGPSA-N
MW275.65 g/mol
LogP1.42
Rot. Bonds2

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

N-[(2S,3S,4S)-6-chloro-3-methoxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide (PubChem CID 14760122) has the molecular formula C9H13ClF3NO3 and a molecular weight of 275.65 g/mol. Its IUPAC name is N-[(2S,3S,4S)-6-chloro-3-methoxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(2S,3S,4S)-6-chloro-3-methoxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide
PubChem CID14760122
Molecular FormulaC9H13ClF3NO3
Molecular Weight275.65 g/mol
Exact Mass275.05
IUPAC NameN-[(2S,3S,4S)-6-chloro-3-methoxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide
SMILESCO[C@H]1[C@@H](NC(=O)C(F)(F)F)CC(Cl)O[C@H]1C
InChIInChI=1S/C9H13ClF3NO3/c1-4-7(16-2)5(3-6(10)17-4)14-8(15)9(11,12)13/h4-7H,3H2,1-2H3,(H,14,15)/t4-,5-,6?,7+/m0/s1
InChIKeyIMQLDNVZBGDRRH-WJCGWMGPSA-N
XLogP1.42
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.65
LogP ≤ 51.42
H-Bond Donors ≤ 51
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-[(2S,3S,4S)-6-chloro-3-methoxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(2S,3S,4S)-6-chloro-3-methoxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide (CID 14760122) is N-[(2S,3S,4S)-6-chloro-3-methoxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(2S,3S,4S)-6-chloro-3-methoxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(2S,3S,4S)-6-chloro-3-methoxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide is CO[C@H]1[C@@H](NC(=O)C(F)(F)F)CC(Cl)O[C@H]1C.
What is the InChIKey of N-[(2S,3S,4S)-6-chloro-3-methoxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide?
The InChIKey is IMQLDNVZBGDRRH-WJCGWMGPSA-N. The full InChI is InChI=1S/C9H13ClF3NO3/c1-4-7(16-2)5(3-6(10)17-4)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,3S,4S)-6-chloro-3-methoxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide?
N-[(2S,3S,4S)-6-chloro-3-methoxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide has a molecular weight of 275.65 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4S)-6-chloro-3-methoxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 14760122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).