4-fluoro-1-[(E,1S)-1-(iodosylmethylamino)but-2-enyl]cyclohexan-1-ol

C11H19FINO2 — CID 163521104

IUPAC4-fluoro-1-[(E,1S)-1-(iodosylmethylamino)but-2-enyl]cyclohexan-1-ol
SMILESC/C=C/[C@H](NCI=O)C1(O)CCC(F)CC1
InChIInChI=1S/C11H19FINO2/c1-2-3-10(14-8-13-16)11(15)6-4-9(12)5-7-11/h2-3,9-10,14-15H,4-8H2,1H3/b3-2+/t9?,10-,11?/m0/s1
InChIKeyDKWSLLBINHQYFY-SUGFICPLSA-N
MW343.18 g/mol
LogP2.44
Rot. Bonds5

About 4-fluoro-1-[(E,1S)-1-(iodosylmethylamino)but-2-enyl]cyclohexan-1-ol

4-fluoro-1-[(E,1S)-1-(iodosylmethylamino)but-2-enyl]cyclohexan-1-ol (PubChem CID 163521104) has the molecular formula C11H19FINO2 and a molecular weight of 343.18 g/mol. Its IUPAC name is 4-fluoro-1-[(E,1S)-1-(iodosylmethylamino)but-2-enyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-fluoro-1-[(E,1S)-1-(iodosylmethylamino)but-2-enyl]cyclohexan-1-ol
PubChem CID163521104
Molecular FormulaC11H19FINO2
Molecular Weight343.18 g/mol
Exact Mass343.04
IUPAC Name4-fluoro-1-[(E,1S)-1-(iodosylmethylamino)but-2-enyl]cyclohexan-1-ol
SMILESC/C=C/[C@H](NCI=O)C1(O)CCC(F)CC1
InChIInChI=1S/C11H19FINO2/c1-2-3-10(14-8-13-16)11(15)6-4-9(12)5-7-11/h2-3,9-10,14-15H,4-8H2,1H3/b3-2+/t9?,10-,11?/m0/s1
InChIKeyDKWSLLBINHQYFY-SUGFICPLSA-N
XLogP2.44
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-[(Cyclohex-2-en-1-ylamino)methyl]cyclohexan-1-ol
CID 107907104
1-(2,5-dihydro-1H-pyrrol-2-yl)cyclohexan-1-ol
CID 130510136
1-(2,5-dihydro-1H-pyrrol-2-yl)-4-methylcyclohexan-1-ol
CID 130510140
1-(2,5-dihydro-1H-pyrrol-2-yl)-4-(methylamino)cyclohexan-1-ol
CID 130510890

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-[(E,1S)-1-(iodosylmethylamino)but-2-enyl]cyclohexan-1-ol?
The IUPAC name of 4-fluoro-1-[(E,1S)-1-(iodosylmethylamino)but-2-enyl]cyclohexan-1-ol (CID 163521104) is 4-fluoro-1-[(E,1S)-1-(iodosylmethylamino)but-2-enyl]cyclohexan-1-ol.
What is the SMILES notation for 4-fluoro-1-[(E,1S)-1-(iodosylmethylamino)but-2-enyl]cyclohexan-1-ol?
The canonical SMILES for 4-fluoro-1-[(E,1S)-1-(iodosylmethylamino)but-2-enyl]cyclohexan-1-ol is C/C=C/[C@H](NCI=O)C1(O)CCC(F)CC1.
What is the InChIKey of 4-fluoro-1-[(E,1S)-1-(iodosylmethylamino)but-2-enyl]cyclohexan-1-ol?
The InChIKey is DKWSLLBINHQYFY-SUGFICPLSA-N. The full InChI is InChI=1S/C11H19FINO2/c1-2-3-10(14-8-13-16)11(15)6-4-9(12)5-7-11/h2-3,9-10,14-15H,4-8H2,1H3/b3-2+/t9?,10-,11?/m0/s1.
What are the key properties of 4-fluoro-1-[(E,1S)-1-(iodosylmethylamino)but-2-enyl]cyclohexan-1-ol?
4-fluoro-1-[(E,1S)-1-(iodosylmethylamino)but-2-enyl]cyclohexan-1-ol has a molecular weight of 343.18 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-[(E,1S)-1-(iodosylmethylamino)but-2-enyl]cyclohexan-1-ol is sourced from PubChem (CID 163521104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).