2-fluoro-4-(2-fluoro-4-nitrophenyl)cyclohexan-1-ol

C12H13F2NO3 — CID 59994589

IUPAC2-fluoro-4-(2-fluoro-4-nitrophenyl)cyclohexan-1-ol
SMILESO=[N+]([O-])c1ccc(C2CCC(O)C(F)C2)c(F)c1
InChIInChI=1S/C12H13F2NO3/c13-10-6-8(15(17)18)2-3-9(10)7-1-4-12(16)11(14)5-7/h2-3,6-7,11-12,16H,1,4-5H2
InChIKeyMCECDKQHJIZCOL-UHFFFAOYSA-N
MW257.24 g/mol
LogP2.70
Rot. Bonds2

About 2-fluoro-4-(2-fluoro-4-nitrophenyl)cyclohexan-1-ol

2-fluoro-4-(2-fluoro-4-nitrophenyl)cyclohexan-1-ol (PubChem CID 59994589) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is 2-fluoro-4-(2-fluoro-4-nitrophenyl)cyclohexan-1-ol.

Molecular Properties

Compound Name2-fluoro-4-(2-fluoro-4-nitrophenyl)cyclohexan-1-ol
PubChem CID59994589
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name2-fluoro-4-(2-fluoro-4-nitrophenyl)cyclohexan-1-ol
SMILESO=[N+]([O-])c1ccc(C2CCC(O)C(F)C2)c(F)c1
InChIInChI=1S/C12H13F2NO3/c13-10-6-8(15(17)18)2-3-9(10)7-1-4-12(16)11(14)5-7/h2-3,6-7,11-12,16H,1,4-5H2
InChIKeyMCECDKQHJIZCOL-UHFFFAOYSA-N
XLogP2.70
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-fluoro-4-(2-fluoro-4-nitrophenyl)cyclohexan-1-ol?
The IUPAC name of 2-fluoro-4-(2-fluoro-4-nitrophenyl)cyclohexan-1-ol (CID 59994589) is 2-fluoro-4-(2-fluoro-4-nitrophenyl)cyclohexan-1-ol.
What is the SMILES notation for 2-fluoro-4-(2-fluoro-4-nitrophenyl)cyclohexan-1-ol?
The canonical SMILES for 2-fluoro-4-(2-fluoro-4-nitrophenyl)cyclohexan-1-ol is O=[N+]([O-])c1ccc(C2CCC(O)C(F)C2)c(F)c1.
What is the InChIKey of 2-fluoro-4-(2-fluoro-4-nitrophenyl)cyclohexan-1-ol?
The InChIKey is MCECDKQHJIZCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3/c13-10-6-8(15(17)18)2-3-9(10)7-1-4-12(16)11(14)5-7/h2-3,6-7,11-12,16H,1,4-5H2.
What are the key properties of 2-fluoro-4-(2-fluoro-4-nitrophenyl)cyclohexan-1-ol?
2-fluoro-4-(2-fluoro-4-nitrophenyl)cyclohexan-1-ol has a molecular weight of 257.24 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(2-fluoro-4-nitrophenyl)cyclohexan-1-ol is sourced from PubChem (CID 59994589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).