2-[(6S,7S,8S)-2-fluoro-6,7,8-trimethyl-2-methyliodanuidylcyclooct-3-en-1-yl]-N-methylacetamide

C15H26FINO- — CID 163485418

IUPAC2-[(6S,7S,8S)-2-fluoro-6,7,8-trimethyl-2-methyliodanuidylcyclooct-3-en-1-yl]-N-methylacetamide
SMILESCNC(=O)CC1[C@@H](C)[C@@H](C)[C@@H](C)CC=CC1(F)[I-]C
InChIInChI=1S/C15H26FINO/c1-10-7-6-8-15(16,17-4)13(9-14(19)18-5)12(3)11(10)2/h6,8,10-13H,7,9H2,1-5H3,(H,18,19)/q-1/t10-,11-,12-,13?,15?/m0/s1
InChIKeyZLABSPABRLGVAN-WRPXOAAOSA-N
MW382.28 g/mol
LogP-0.01
Rot. Bonds3

About 2-[(6S,7S,8S)-2-fluoro-6,7,8-trimethyl-2-methyliodanuidylcyclooct-3-en-1-yl]-N-methylacetamide

2-[(6S,7S,8S)-2-fluoro-6,7,8-trimethyl-2-methyliodanuidylcyclooct-3-en-1-yl]-N-methylacetamide (PubChem CID 163485418) has the molecular formula C15H26FINO- and a molecular weight of 382.28 g/mol. Its IUPAC name is 2-[(6S,7S,8S)-2-fluoro-6,7,8-trimethyl-2-methyliodanuidylcyclooct-3-en-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(6S,7S,8S)-2-fluoro-6,7,8-trimethyl-2-methyliodanuidylcyclooct-3-en-1-yl]-N-methylacetamide
PubChem CID163485418
Molecular FormulaC15H26FINO-
Molecular Weight382.28 g/mol
Exact Mass382.10
IUPAC Name2-[(6S,7S,8S)-2-fluoro-6,7,8-trimethyl-2-methyliodanuidylcyclooct-3-en-1-yl]-N-methylacetamide
SMILESCNC(=O)CC1[C@@H](C)[C@@H](C)[C@@H](C)CC=CC1(F)[I-]C
InChIInChI=1S/C15H26FINO/c1-10-7-6-8-15(16,17-4)13(9-14(19)18-5)12(3)11(10)2/h6,8,10-13H,7,9H2,1-5H3,(H,18,19)/q-1/t10-,11-,12-,13?,15?/m0/s1
InChIKeyZLABSPABRLGVAN-WRPXOAAOSA-N
XLogP-0.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.28
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6S,7S,8S)-2-fluoro-6,7,8-trimethyl-2-methyliodanuidylcyclooct-3-en-1-yl]-N-methylacetamide?
The IUPAC name of 2-[(6S,7S,8S)-2-fluoro-6,7,8-trimethyl-2-methyliodanuidylcyclooct-3-en-1-yl]-N-methylacetamide (CID 163485418) is 2-[(6S,7S,8S)-2-fluoro-6,7,8-trimethyl-2-methyliodanuidylcyclooct-3-en-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[(6S,7S,8S)-2-fluoro-6,7,8-trimethyl-2-methyliodanuidylcyclooct-3-en-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[(6S,7S,8S)-2-fluoro-6,7,8-trimethyl-2-methyliodanuidylcyclooct-3-en-1-yl]-N-methylacetamide is CNC(=O)CC1[C@@H](C)[C@@H](C)[C@@H](C)CC=CC1(F)[I-]C.
What is the InChIKey of 2-[(6S,7S,8S)-2-fluoro-6,7,8-trimethyl-2-methyliodanuidylcyclooct-3-en-1-yl]-N-methylacetamide?
The InChIKey is ZLABSPABRLGVAN-WRPXOAAOSA-N. The full InChI is InChI=1S/C15H26FINO/c1-10-7-6-8-15(16,17-4)13(9-14(19)18-5)12(3)11(10)2/h6,8,10-13H,7,9H2,1-5H3,(H,18,19)/q-1/t10-,11-,12-,13?,15?/m0/s1.
What are the key properties of 2-[(6S,7S,8S)-2-fluoro-6,7,8-trimethyl-2-methyliodanuidylcyclooct-3-en-1-yl]-N-methylacetamide?
2-[(6S,7S,8S)-2-fluoro-6,7,8-trimethyl-2-methyliodanuidylcyclooct-3-en-1-yl]-N-methylacetamide has a molecular weight of 382.28 g/mol, XLogP of -0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S,7S,8S)-2-fluoro-6,7,8-trimethyl-2-methyliodanuidylcyclooct-3-en-1-yl]-N-methylacetamide is sourced from PubChem (CID 163485418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).