4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]cyclohexan-1-ol

C13H16FIN2O3 — CID 106130136

IUPAC4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]cyclohexan-1-ol
SMILESO=[N+]([O-])c1cc(I)c(F)cc1NCC1CCC(O)CC1
InChIInChI=1S/C13H16FIN2O3/c14-10-5-12(13(17(19)20)6-11(10)15)16-7-8-1-3-9(18)4-2-8/h5-6,8-9,16,18H,1-4,7H2
InChIKeyAEGSGOZPIVYWLL-UHFFFAOYSA-N
MW394.18 g/mol
LogP3.30
Rot. Bonds4

About 4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]cyclohexan-1-ol

4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]cyclohexan-1-ol (PubChem CID 106130136) has the molecular formula C13H16FIN2O3 and a molecular weight of 394.18 g/mol. Its IUPAC name is 4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]cyclohexan-1-ol
PubChem CID106130136
Molecular FormulaC13H16FIN2O3
Molecular Weight394.18 g/mol
Exact Mass394.02
IUPAC Name4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]cyclohexan-1-ol
SMILESO=[N+]([O-])c1cc(I)c(F)cc1NCC1CCC(O)CC1
InChIInChI=1S/C13H16FIN2O3/c14-10-5-12(13(17(19)20)6-11(10)15)16-7-8-1-3-9(18)4-2-8/h5-6,8-9,16,18H,1-4,7H2
InChIKeyAEGSGOZPIVYWLL-UHFFFAOYSA-N
XLogP3.30
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.18
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-fluoro-2-nitroanilino)methyl]cyclohexan-1-ol
CID 106130359
5-fluoro-4-iodo-2-nitro-N-(oxan-3-ylmethyl)aniline
CID 66100039
4-[(2-iodo-4-nitroanilino)methyl]cyclohexan-1-ol
CID 106130004
1-(5-fluoro-4-iodo-2-nitroanilino)-2-methylpropan-2-ol
CID 66101833
N'-(5-fluoro-4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 66086750
N-cyclopropyl-5-fluoro-4-iodo-2-nitroaniline
CID 66100425
4-bromo-5-fluoro-N-[(4-methylcyclohexyl)methyl]-2-nitroaniline
CID 66110279
4-[(2,6-difluoro-4-nitroanilino)methyl]cyclohexan-1-ol
CID 106130583
3-[(4,5-dimethoxy-2-nitroanilino)methyl]cyclopentan-1-ol
CID 103269730
1-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-4-methylcyclohexan-1-ol
CID 66102419
3-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol
CID 116737225
3-[(5-chloro-2-nitroanilino)methyl]cyclopentan-1-ol
CID 114147125

Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]cyclohexan-1-ol?
The IUPAC name of 4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]cyclohexan-1-ol (CID 106130136) is 4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]cyclohexan-1-ol.
What is the SMILES notation for 4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]cyclohexan-1-ol?
The canonical SMILES for 4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]cyclohexan-1-ol is O=[N+]([O-])c1cc(I)c(F)cc1NCC1CCC(O)CC1.
What is the InChIKey of 4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]cyclohexan-1-ol?
The InChIKey is AEGSGOZPIVYWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FIN2O3/c14-10-5-12(13(17(19)20)6-11(10)15)16-7-8-1-3-9(18)4-2-8/h5-6,8-9,16,18H,1-4,7H2.
What are the key properties of 4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]cyclohexan-1-ol?
4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]cyclohexan-1-ol has a molecular weight of 394.18 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]cyclohexan-1-ol is sourced from PubChem (CID 106130136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).