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

C10H15ClF3NO3 — CID 88696437

IUPACN-[(2S,3S,4S,6S)-6-chloro-3-ethoxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide
SMILESCCO[C@H]1[C@@H](NC(=O)C(F)(F)F)C[C@H](Cl)O[C@H]1C
InChIInChI=1S/C10H15ClF3NO3/c1-3-17-8-5(2)18-7(11)4-6(8)15-9(16)10(12,13)14/h5-8H,3-4H2,1-2H3,(H,15,16)/t5-,6-,7+,8+/m0/s1
InChIKeyWTNMMAGISGZQSK-RULNZFCNSA-N
MW289.68 g/mol
LogP1.81
Rot. Bonds3

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

N-[(2S,3S,4S,6S)-6-chloro-3-ethoxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide (PubChem CID 88696437) has the molecular formula C10H15ClF3NO3 and a molecular weight of 289.68 g/mol. Its IUPAC name is N-[(2S,3S,4S,6S)-6-chloro-3-ethoxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(2S,3S,4S,6S)-6-chloro-3-ethoxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide
PubChem CID88696437
Molecular FormulaC10H15ClF3NO3
Molecular Weight289.68 g/mol
Exact Mass289.07
IUPAC NameN-[(2S,3S,4S,6S)-6-chloro-3-ethoxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide
SMILESCCO[C@H]1[C@@H](NC(=O)C(F)(F)F)C[C@H](Cl)O[C@H]1C
InChIInChI=1S/C10H15ClF3NO3/c1-3-17-8-5(2)18-7(11)4-6(8)15-9(16)10(12,13)14/h5-8H,3-4H2,1-2H3,(H,15,16)/t5-,6-,7+,8+/m0/s1
InChIKeyWTNMMAGISGZQSK-RULNZFCNSA-N
XLogP1.81
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.68
LogP ≤ 51.81
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,6S)-6-chloro-3-ethoxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(2S,3S,4S,6S)-6-chloro-3-ethoxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide (CID 88696437) is N-[(2S,3S,4S,6S)-6-chloro-3-ethoxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(2S,3S,4S,6S)-6-chloro-3-ethoxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(2S,3S,4S,6S)-6-chloro-3-ethoxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide is CCO[C@H]1[C@@H](NC(=O)C(F)(F)F)C[C@H](Cl)O[C@H]1C.
What is the InChIKey of N-[(2S,3S,4S,6S)-6-chloro-3-ethoxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide?
The InChIKey is WTNMMAGISGZQSK-RULNZFCNSA-N. The full InChI is InChI=1S/C10H15ClF3NO3/c1-3-17-8-5(2)18-7(11)4-6(8)15-9(16)10(12,13)14/h5-8H,3-4H2,1-2H3,(H,15,16)/t5-,6-,7+,8+/m0/s1.
What are the key properties of N-[(2S,3S,4S,6S)-6-chloro-3-ethoxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide?
N-[(2S,3S,4S,6S)-6-chloro-3-ethoxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide has a molecular weight of 289.68 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4S,6S)-6-chloro-3-ethoxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 88696437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).