(2S)-6,6,6-trifluoro-5-iodo-N-methoxy-N,2-dimethylhexanamide

C9H15F3INO2 — CID 59131086

IUPAC(2S)-6,6,6-trifluoro-5-iodo-N-methoxy-N,2-dimethylhexanamide
SMILESCON(C)C(=O)[C@@H](C)CCC(I)C(F)(F)F
InChIInChI=1S/C9H15F3INO2/c1-6(8(15)14(2)16-3)4-5-7(13)9(10,11)12/h6-7H,4-5H2,1-3H3/t6-,7?/m0/s1
InChIKeyLMAYZZUBHWJPOA-PKPIPKONSA-N
MW353.12 g/mol
LogP2.79
Rot. Bonds5

About (2S)-6,6,6-trifluoro-5-iodo-N-methoxy-N,2-dimethylhexanamide

(2S)-6,6,6-trifluoro-5-iodo-N-methoxy-N,2-dimethylhexanamide (PubChem CID 59131086) has the molecular formula C9H15F3INO2 and a molecular weight of 353.12 g/mol. Its IUPAC name is (2S)-6,6,6-trifluoro-5-iodo-N-methoxy-N,2-dimethylhexanamide.

Molecular Properties

Compound Name(2S)-6,6,6-trifluoro-5-iodo-N-methoxy-N,2-dimethylhexanamide
PubChem CID59131086
Molecular FormulaC9H15F3INO2
Molecular Weight353.12 g/mol
Exact Mass353.01
IUPAC Name(2S)-6,6,6-trifluoro-5-iodo-N-methoxy-N,2-dimethylhexanamide
SMILESCON(C)C(=O)[C@@H](C)CCC(I)C(F)(F)F
InChIInChI=1S/C9H15F3INO2/c1-6(8(15)14(2)16-3)4-5-7(13)9(10,11)12/h6-7H,4-5H2,1-3H3/t6-,7?/m0/s1
InChIKeyLMAYZZUBHWJPOA-PKPIPKONSA-N
XLogP2.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.12
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-6,6,6-trifluoro-5-iodo-N-methoxy-N,2-dimethylhexanamide?
The IUPAC name of (2S)-6,6,6-trifluoro-5-iodo-N-methoxy-N,2-dimethylhexanamide (CID 59131086) is (2S)-6,6,6-trifluoro-5-iodo-N-methoxy-N,2-dimethylhexanamide.
What is the SMILES notation for (2S)-6,6,6-trifluoro-5-iodo-N-methoxy-N,2-dimethylhexanamide?
The canonical SMILES for (2S)-6,6,6-trifluoro-5-iodo-N-methoxy-N,2-dimethylhexanamide is CON(C)C(=O)[C@@H](C)CCC(I)C(F)(F)F.
What is the InChIKey of (2S)-6,6,6-trifluoro-5-iodo-N-methoxy-N,2-dimethylhexanamide?
The InChIKey is LMAYZZUBHWJPOA-PKPIPKONSA-N. The full InChI is InChI=1S/C9H15F3INO2/c1-6(8(15)14(2)16-3)4-5-7(13)9(10,11)12/h6-7H,4-5H2,1-3H3/t6-,7?/m0/s1.
What are the key properties of (2S)-6,6,6-trifluoro-5-iodo-N-methoxy-N,2-dimethylhexanamide?
(2S)-6,6,6-trifluoro-5-iodo-N-methoxy-N,2-dimethylhexanamide has a molecular weight of 353.12 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6,6,6-trifluoro-5-iodo-N-methoxy-N,2-dimethylhexanamide is sourced from PubChem (CID 59131086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).