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

C8H11ClF3NO2 — CID 13002967

IUPACN-[(4S,6S)-2-chloro-6-methyloxan-4-yl]-2,2,2-trifluoroacetamide
SMILESC[C@H]1C[C@H](NC(=O)C(F)(F)F)CC(Cl)O1
InChIInChI=1S/C8H11ClF3NO2/c1-4-2-5(3-6(9)15-4)13-7(14)8(10,11)12/h4-6H,2-3H2,1H3,(H,13,14)/t4-,5-,6?/m0/s1
InChIKeyHOUUBZDEBZQOQC-HVYQYDHPSA-N
MW245.63 g/mol
LogP1.80
Rot. Bonds1

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

N-[(4S,6S)-2-chloro-6-methyloxan-4-yl]-2,2,2-trifluoroacetamide (PubChem CID 13002967) has the molecular formula C8H11ClF3NO2 and a molecular weight of 245.63 g/mol. Its IUPAC name is N-[(4S,6S)-2-chloro-6-methyloxan-4-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(4S,6S)-2-chloro-6-methyloxan-4-yl]-2,2,2-trifluoroacetamide
PubChem CID13002967
Molecular FormulaC8H11ClF3NO2
Molecular Weight245.63 g/mol
Exact Mass245.04
IUPAC NameN-[(4S,6S)-2-chloro-6-methyloxan-4-yl]-2,2,2-trifluoroacetamide
SMILESC[C@H]1C[C@H](NC(=O)C(F)(F)F)CC(Cl)O1
InChIInChI=1S/C8H11ClF3NO2/c1-4-2-5(3-6(9)15-4)13-7(14)8(10,11)12/h4-6H,2-3H2,1H3,(H,13,14)/t4-,5-,6?/m0/s1
InChIKeyHOUUBZDEBZQOQC-HVYQYDHPSA-N
XLogP1.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.63
LogP ≤ 51.80
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-[(4S,6S)-2-chloro-6-methyloxan-4-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(4S,6S)-2-chloro-6-methyloxan-4-yl]-2,2,2-trifluoroacetamide (CID 13002967) is N-[(4S,6S)-2-chloro-6-methyloxan-4-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(4S,6S)-2-chloro-6-methyloxan-4-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(4S,6S)-2-chloro-6-methyloxan-4-yl]-2,2,2-trifluoroacetamide is C[C@H]1C[C@H](NC(=O)C(F)(F)F)CC(Cl)O1.
What is the InChIKey of N-[(4S,6S)-2-chloro-6-methyloxan-4-yl]-2,2,2-trifluoroacetamide?
The InChIKey is HOUUBZDEBZQOQC-HVYQYDHPSA-N. The full InChI is InChI=1S/C8H11ClF3NO2/c1-4-2-5(3-6(9)15-4)13-7(14)8(10,11)12/h4-6H,2-3H2,1H3,(H,13,14)/t4-,5-,6?/m0/s1.
What are the key properties of N-[(4S,6S)-2-chloro-6-methyloxan-4-yl]-2,2,2-trifluoroacetamide?
N-[(4S,6S)-2-chloro-6-methyloxan-4-yl]-2,2,2-trifluoroacetamide has a molecular weight of 245.63 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,6S)-2-chloro-6-methyloxan-4-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 13002967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).