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

C13H16ClFN2O3 — CID 66076636

IUPAC2-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclohexan-1-ol
SMILESO=[N+]([O-])c1cc(Cl)c(F)cc1NCC1CCCCC1O
InChIInChI=1S/C13H16ClFN2O3/c14-9-5-12(17(19)20)11(6-10(9)15)16-7-8-3-1-2-4-13(8)18/h5-6,8,13,16,18H,1-4,7H2
InChIKeyZSPNJDVQTRTPRI-UHFFFAOYSA-N
MW302.73 g/mol
LogP3.35
Rot. Bonds4

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

2-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclohexan-1-ol (PubChem CID 66076636) has the molecular formula C13H16ClFN2O3 and a molecular weight of 302.73 g/mol. Its IUPAC name is 2-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name2-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclohexan-1-ol
PubChem CID66076636
Molecular FormulaC13H16ClFN2O3
Molecular Weight302.73 g/mol
Exact Mass302.08
IUPAC Name2-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclohexan-1-ol
SMILESO=[N+]([O-])c1cc(Cl)c(F)cc1NCC1CCCCC1O
InChIInChI=1S/C13H16ClFN2O3/c14-9-5-12(17(19)20)11(6-10(9)15)16-7-8-3-1-2-4-13(8)18/h5-6,8,13,16,18H,1-4,7H2
InChIKeyZSPNJDVQTRTPRI-UHFFFAOYSA-N
XLogP3.35
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 ≤ 53.35
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 2-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclohexan-1-ol?
The IUPAC name of 2-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclohexan-1-ol (CID 66076636) is 2-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclohexan-1-ol.
What is the SMILES notation for 2-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclohexan-1-ol?
The canonical SMILES for 2-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclohexan-1-ol is O=[N+]([O-])c1cc(Cl)c(F)cc1NCC1CCCCC1O.
What is the InChIKey of 2-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclohexan-1-ol?
The InChIKey is ZSPNJDVQTRTPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O3/c14-9-5-12(17(19)20)11(6-10(9)15)16-7-8-3-1-2-4-13(8)18/h5-6,8,13,16,18H,1-4,7H2.
What are the key properties of 2-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclohexan-1-ol?
2-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclohexan-1-ol has a molecular weight of 302.73 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclohexan-1-ol is sourced from PubChem (CID 66076636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).