1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(5-methyl-2-nitrophenyl)cyclohexane-1-carboxamide

C14H7F11N2O3 — CID 88600402

IUPAC1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(5-methyl-2-nitrophenyl)cyclohexane-1-carboxamide
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)c1
InChIInChI=1S/C14H7F11N2O3/c1-5-2-3-7(27(29)30)6(4-5)26-8(28)9(15)10(16,17)12(20,21)14(24,25)13(22,23)11(9,18)19/h2-4H,1H3,(H,26,28)
InChIKeyWXDUHUFDZBSOIL-UHFFFAOYSA-N
MW460.20 g/mol
LogP4.74
Rot. Bonds3

About 1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(5-methyl-2-nitrophenyl)cyclohexane-1-carboxamide

1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(5-methyl-2-nitrophenyl)cyclohexane-1-carboxamide (PubChem CID 88600402) has the molecular formula C14H7F11N2O3 and a molecular weight of 460.20 g/mol. Its IUPAC name is 1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(5-methyl-2-nitrophenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(5-methyl-2-nitrophenyl)cyclohexane-1-carboxamide
PubChem CID88600402
Molecular FormulaC14H7F11N2O3
Molecular Weight460.20 g/mol
Exact Mass460.03
IUPAC Name1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(5-methyl-2-nitrophenyl)cyclohexane-1-carboxamide
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)c1
InChIInChI=1S/C14H7F11N2O3/c1-5-2-3-7(27(29)30)6(4-5)26-8(28)9(15)10(16,17)12(20,21)14(24,25)13(22,23)11(9,18)19/h2-4H,1H3,(H,26,28)
InChIKeyWXDUHUFDZBSOIL-UHFFFAOYSA-N
XLogP4.74
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.20
LogP ≤ 54.74
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(2-methyl-4-nitrophenyl)cyclohexane-1-carboxamide
CID 5203706
N-(5-methyl-2-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106981171
3-(5-methyl-2-nitroanilino)-3-oxopropanoic acid
CID 112557865
2-(methylamino)-N-(5-methyl-2-nitrophenyl)acetamide
CID 112557772
4-amino-4-methyl-N-(5-methyl-2-nitrophenyl)pentanamide
CID 112557775
1-(aminomethyl)-N-(5-methyl-2-nitrophenyl)cyclohexane-1-carboxamide
CID 115912642
4-iodo-N-(5-methyl-2-nitrophenyl)benzamide
CID 115912666
2,2-dimethyl-3-[(5-methyl-2-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 115912316
2-(aminomethyl)-2-ethyl-N-(5-methyl-2-nitrophenyl)butanamide
CID 115912622
N-chloro-5-methyl-2-nitroaniline
CID 13272651
2-amino-N-(5-methyl-2-nitrophenyl)butanamide
CID 112557726
1-amino-1-methyl-3-(5-methyl-2-nitrophenyl)thiourea
CID 117063123

Frequently Asked Questions

What is the IUPAC name of 1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(5-methyl-2-nitrophenyl)cyclohexane-1-carboxamide?
The IUPAC name of 1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(5-methyl-2-nitrophenyl)cyclohexane-1-carboxamide (CID 88600402) is 1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(5-methyl-2-nitrophenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(5-methyl-2-nitrophenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(5-methyl-2-nitrophenyl)cyclohexane-1-carboxamide is Cc1ccc([N+](=O)[O-])c(NC(=O)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)c1.
What is the InChIKey of 1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(5-methyl-2-nitrophenyl)cyclohexane-1-carboxamide?
The InChIKey is WXDUHUFDZBSOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F11N2O3/c1-5-2-3-7(27(29)30)6(4-5)26-8(28)9(15)10(16,17)12(20,21)14(24,25)13(22,23)11(9,18)19/h2-4H,1H3,(H,26,28).
What are the key properties of 1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(5-methyl-2-nitrophenyl)cyclohexane-1-carboxamide?
1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(5-methyl-2-nitrophenyl)cyclohexane-1-carboxamide has a molecular weight of 460.20 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(5-methyl-2-nitrophenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 88600402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).