N-(2,2-dimethylcyclohexyl)-2,4-difluoro-5-nitroaniline

C14H18F2N2O2 — CID 79828572

IUPACN-(2,2-dimethylcyclohexyl)-2,4-difluoro-5-nitroaniline
SMILESCC1(C)CCCCC1Nc1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C14H18F2N2O2/c1-14(2)6-4-3-5-13(14)17-11-8-12(18(19)20)10(16)7-9(11)15/h7-8,13,17H,3-6H2,1-2H3
InChIKeyGXAFVENBIADFGJ-UHFFFAOYSA-N
MW284.31 g/mol
LogP4.25
Rot. Bonds3

About N-(2,2-dimethylcyclohexyl)-2,4-difluoro-5-nitroaniline

N-(2,2-dimethylcyclohexyl)-2,4-difluoro-5-nitroaniline (PubChem CID 79828572) has the molecular formula C14H18F2N2O2 and a molecular weight of 284.31 g/mol. Its IUPAC name is N-(2,2-dimethylcyclohexyl)-2,4-difluoro-5-nitroaniline.

Molecular Properties

Compound NameN-(2,2-dimethylcyclohexyl)-2,4-difluoro-5-nitroaniline
PubChem CID79828572
Molecular FormulaC14H18F2N2O2
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC NameN-(2,2-dimethylcyclohexyl)-2,4-difluoro-5-nitroaniline
SMILESCC1(C)CCCCC1Nc1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C14H18F2N2O2/c1-14(2)6-4-3-5-13(14)17-11-8-12(18(19)20)10(16)7-9(11)15/h7-8,13,17H,3-6H2,1-2H3
InChIKeyGXAFVENBIADFGJ-UHFFFAOYSA-N
XLogP4.25
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 54.25
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 N-(2,2-dimethylcyclohexyl)-2,4-difluoro-5-nitroaniline?
The IUPAC name of N-(2,2-dimethylcyclohexyl)-2,4-difluoro-5-nitroaniline (CID 79828572) is N-(2,2-dimethylcyclohexyl)-2,4-difluoro-5-nitroaniline.
What is the SMILES notation for N-(2,2-dimethylcyclohexyl)-2,4-difluoro-5-nitroaniline?
The canonical SMILES for N-(2,2-dimethylcyclohexyl)-2,4-difluoro-5-nitroaniline is CC1(C)CCCCC1Nc1cc([N+](=O)[O-])c(F)cc1F.
What is the InChIKey of N-(2,2-dimethylcyclohexyl)-2,4-difluoro-5-nitroaniline?
The InChIKey is GXAFVENBIADFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O2/c1-14(2)6-4-3-5-13(14)17-11-8-12(18(19)20)10(16)7-9(11)15/h7-8,13,17H,3-6H2,1-2H3.
What are the key properties of N-(2,2-dimethylcyclohexyl)-2,4-difluoro-5-nitroaniline?
N-(2,2-dimethylcyclohexyl)-2,4-difluoro-5-nitroaniline has a molecular weight of 284.31 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylcyclohexyl)-2,4-difluoro-5-nitroaniline is sourced from PubChem (CID 79828572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).