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

C10H15ClF3NO3 — CID 88767486

IUPACN-[(2S,3R,4S)-6-chloro-3-methoxy-2,3-dimethyloxan-4-yl]-2,2,2-trifluoroacetamide
SMILESCO[C@]1(C)[C@@H](NC(=O)C(F)(F)F)CC(Cl)O[C@H]1C
InChIInChI=1S/C10H15ClF3NO3/c1-5-9(2,17-3)6(4-7(11)18-5)15-8(16)10(12,13)14/h5-7H,4H2,1-3H3,(H,15,16)/t5-,6-,7?,9-/m0/s1
InChIKeyMMYSXNIEBWBLAQ-GOXMAWJSSA-N
MW289.68 g/mol
LogP1.81
Rot. Bonds2

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

N-[(2S,3R,4S)-6-chloro-3-methoxy-2,3-dimethyloxan-4-yl]-2,2,2-trifluoroacetamide (PubChem CID 88767486) has the molecular formula C10H15ClF3NO3 and a molecular weight of 289.68 g/mol. Its IUPAC name is N-[(2S,3R,4S)-6-chloro-3-methoxy-2,3-dimethyloxan-4-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(2S,3R,4S)-6-chloro-3-methoxy-2,3-dimethyloxan-4-yl]-2,2,2-trifluoroacetamide
PubChem CID88767486
Molecular FormulaC10H15ClF3NO3
Molecular Weight289.68 g/mol
Exact Mass289.07
IUPAC NameN-[(2S,3R,4S)-6-chloro-3-methoxy-2,3-dimethyloxan-4-yl]-2,2,2-trifluoroacetamide
SMILESCO[C@]1(C)[C@@H](NC(=O)C(F)(F)F)CC(Cl)O[C@H]1C
InChIInChI=1S/C10H15ClF3NO3/c1-5-9(2,17-3)6(4-7(11)18-5)15-8(16)10(12,13)14/h5-7H,4H2,1-3H3,(H,15,16)/t5-,6-,7?,9-/m0/s1
InChIKeyMMYSXNIEBWBLAQ-GOXMAWJSSA-N
XLogP1.81
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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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Related Compounds

2,2,2-trifluoro-N-[(2S,3S,4S,6R)-6-hydroxy-3-methoxy-2,3-dimethyloxan-4-yl]acetamide
CID 88768393
N-[(4S,6S)-2-chloro-6-methyloxan-4-yl]-2,2,2-trifluoroacetamide
CID 13002967
N-[(2S,3R,4S)-3,6-dihydroxy-2-methyl-3-methylsulfonyloxan-4-yl]-2,2,2-trifluoroacetamide
CID 86750394
N-[(2R,3R,4R,6S)-4,6-dihydroxy-2-methyloxan-3-yl]-2,2,2-trifluoroacetamide
CID 56981156
N-[(3aR,4R,6S,7R,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide
CID 11130786
[(2S,3R,4S,6S)-6-chloro-2-methyl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]oxan-3-yl] 2,2,2-trifluoroacetate
CID 88617038
N-[2-(2-chloroacetyl)-2-methylcyclopentyl]-2,2,2-trifluoroacetamide
CID 104701916
N-[(2R,3R,4S,6R)-6-bromo-3-hydroxy-2-methyl-3-(4-nitrobenzoyl)oxan-4-yl]-2,2,2-trifluoroacetamide
CID 57271170
2,2,2-trifluoro-N-[(3R,4S)-4-iodo-2,2,5,5-tetramethyloxolan-3-yl]acetamide
CID 132568112
N-(6-aminooxy-3-hydroxy-2-methyloxan-4-yl)-2,2,2-trifluoroacetamide
CID 162576238
[(2S,3R,4R,6S)-6-hydroxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
CID 15143831
N-[(2S,4S,5R,6R)-2,5-dihydroxy-6-methyl-2,5-dipentyloxan-4-yl]-2,2,2-trifluoroacetamide
CID 88719743

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4S)-6-chloro-3-methoxy-2,3-dimethyloxan-4-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(2S,3R,4S)-6-chloro-3-methoxy-2,3-dimethyloxan-4-yl]-2,2,2-trifluoroacetamide (CID 88767486) is N-[(2S,3R,4S)-6-chloro-3-methoxy-2,3-dimethyloxan-4-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(2S,3R,4S)-6-chloro-3-methoxy-2,3-dimethyloxan-4-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(2S,3R,4S)-6-chloro-3-methoxy-2,3-dimethyloxan-4-yl]-2,2,2-trifluoroacetamide is CO[C@]1(C)[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-3-methoxy-2,3-dimethyloxan-4-yl]-2,2,2-trifluoroacetamide?
The InChIKey is MMYSXNIEBWBLAQ-GOXMAWJSSA-N. The full InChI is InChI=1S/C10H15ClF3NO3/c1-5-9(2,17-3)6(4-7(11)18-5)15-8(16)10(12,13)14/h5-7H,4H2,1-3H3,(H,15,16)/t5-,6-,7?,9-/m0/s1.
What are the key properties of N-[(2S,3R,4S)-6-chloro-3-methoxy-2,3-dimethyloxan-4-yl]-2,2,2-trifluoroacetamide?
N-[(2S,3R,4S)-6-chloro-3-methoxy-2,3-dimethyloxan-4-yl]-2,2,2-trifluoroacetamide has a molecular weight of 289.68 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4S)-6-chloro-3-methoxy-2,3-dimethyloxan-4-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 88767486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).