[1-(4-chloro-5-fluoro-2-nitroanilino)cyclohexyl]methanol

C13H16ClFN2O3 — CID 66077595

IUPAC[1-(4-chloro-5-fluoro-2-nitroanilino)cyclohexyl]methanol
SMILESO=[N+]([O-])c1cc(Cl)c(F)cc1NC1(CO)CCCCC1
InChIInChI=1S/C13H16ClFN2O3/c14-9-6-12(17(19)20)11(7-10(9)15)16-13(8-18)4-2-1-3-5-13/h6-7,16,18H,1-5,8H2
InChIKeyIWVUMDIMGYYRMO-UHFFFAOYSA-N
MW302.73 g/mol
LogP3.49
Rot. Bonds4

About [1-(4-chloro-5-fluoro-2-nitroanilino)cyclohexyl]methanol

[1-(4-chloro-5-fluoro-2-nitroanilino)cyclohexyl]methanol (PubChem CID 66077595) has the molecular formula C13H16ClFN2O3 and a molecular weight of 302.73 g/mol. Its IUPAC name is [1-(4-chloro-5-fluoro-2-nitroanilino)cyclohexyl]methanol.

Molecular Properties

Compound Name[1-(4-chloro-5-fluoro-2-nitroanilino)cyclohexyl]methanol
PubChem CID66077595
Molecular FormulaC13H16ClFN2O3
Molecular Weight302.73 g/mol
Exact Mass302.08
IUPAC Name[1-(4-chloro-5-fluoro-2-nitroanilino)cyclohexyl]methanol
SMILESO=[N+]([O-])c1cc(Cl)c(F)cc1NC1(CO)CCCCC1
InChIInChI=1S/C13H16ClFN2O3/c14-9-6-12(17(19)20)11(7-10(9)15)16-13(8-18)4-2-1-3-5-13/h6-7,16,18H,1-5,8H2
InChIKeyIWVUMDIMGYYRMO-UHFFFAOYSA-N
XLogP3.49
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.73
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 [1-(4-chloro-5-fluoro-2-nitroanilino)cyclohexyl]methanol?
The IUPAC name of [1-(4-chloro-5-fluoro-2-nitroanilino)cyclohexyl]methanol (CID 66077595) is [1-(4-chloro-5-fluoro-2-nitroanilino)cyclohexyl]methanol.
What is the SMILES notation for [1-(4-chloro-5-fluoro-2-nitroanilino)cyclohexyl]methanol?
The canonical SMILES for [1-(4-chloro-5-fluoro-2-nitroanilino)cyclohexyl]methanol is O=[N+]([O-])c1cc(Cl)c(F)cc1NC1(CO)CCCCC1.
What is the InChIKey of [1-(4-chloro-5-fluoro-2-nitroanilino)cyclohexyl]methanol?
The InChIKey is IWVUMDIMGYYRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O3/c14-9-6-12(17(19)20)11(7-10(9)15)16-13(8-18)4-2-1-3-5-13/h6-7,16,18H,1-5,8H2.
What are the key properties of [1-(4-chloro-5-fluoro-2-nitroanilino)cyclohexyl]methanol?
[1-(4-chloro-5-fluoro-2-nitroanilino)cyclohexyl]methanol has a molecular weight of 302.73 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloro-5-fluoro-2-nitroanilino)cyclohexyl]methanol is sourced from PubChem (CID 66077595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).