4,4-difluoro-N-(2-hydroxy-4-nitrophenyl)cyclohexane-1-carboxamide

C13H14F2N2O4 — CID 107745160

IUPAC4,4-difluoro-N-(2-hydroxy-4-nitrophenyl)cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1O)C1CCC(F)(F)CC1
InChIInChI=1S/C13H14F2N2O4/c14-13(15)5-3-8(4-6-13)12(19)16-10-2-1-9(17(20)21)7-11(10)18/h1-2,7-8,18H,3-6H2,(H,16,19)
InChIKeyLCOKYSYSQAXETK-UHFFFAOYSA-N
MW300.26 g/mol
LogP3.06
Rot. Bonds3

About 4,4-difluoro-N-(2-hydroxy-4-nitrophenyl)cyclohexane-1-carboxamide

4,4-difluoro-N-(2-hydroxy-4-nitrophenyl)cyclohexane-1-carboxamide (PubChem CID 107745160) has the molecular formula C13H14F2N2O4 and a molecular weight of 300.26 g/mol. Its IUPAC name is 4,4-difluoro-N-(2-hydroxy-4-nitrophenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4,4-difluoro-N-(2-hydroxy-4-nitrophenyl)cyclohexane-1-carboxamide
PubChem CID107745160
Molecular FormulaC13H14F2N2O4
Molecular Weight300.26 g/mol
Exact Mass300.09
IUPAC Name4,4-difluoro-N-(2-hydroxy-4-nitrophenyl)cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1O)C1CCC(F)(F)CC1
InChIInChI=1S/C13H14F2N2O4/c14-13(15)5-3-8(4-6-13)12(19)16-10-2-1-9(17(20)21)7-11(10)18/h1-2,7-8,18H,3-6H2,(H,16,19)
InChIKeyLCOKYSYSQAXETK-UHFFFAOYSA-N
XLogP3.06
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'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 4,4-difluoro-N-(2-hydroxy-4-nitrophenyl)cyclohexane-1-carboxamide?
The IUPAC name of 4,4-difluoro-N-(2-hydroxy-4-nitrophenyl)cyclohexane-1-carboxamide (CID 107745160) is 4,4-difluoro-N-(2-hydroxy-4-nitrophenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4,4-difluoro-N-(2-hydroxy-4-nitrophenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4,4-difluoro-N-(2-hydroxy-4-nitrophenyl)cyclohexane-1-carboxamide is O=C(Nc1ccc([N+](=O)[O-])cc1O)C1CCC(F)(F)CC1.
What is the InChIKey of 4,4-difluoro-N-(2-hydroxy-4-nitrophenyl)cyclohexane-1-carboxamide?
The InChIKey is LCOKYSYSQAXETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O4/c14-13(15)5-3-8(4-6-13)12(19)16-10-2-1-9(17(20)21)7-11(10)18/h1-2,7-8,18H,3-6H2,(H,16,19).
What are the key properties of 4,4-difluoro-N-(2-hydroxy-4-nitrophenyl)cyclohexane-1-carboxamide?
4,4-difluoro-N-(2-hydroxy-4-nitrophenyl)cyclohexane-1-carboxamide has a molecular weight of 300.26 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-N-(2-hydroxy-4-nitrophenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 107745160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).