N-(2,2-dimethylcyclohexyl)-3-fluoro-4-nitrobenzamide

C15H19FN2O3 — CID 79869888

IUPACN-(2,2-dimethylcyclohexyl)-3-fluoro-4-nitrobenzamide
SMILESCC1(C)CCCCC1NC(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C15H19FN2O3/c1-15(2)8-4-3-5-13(15)17-14(19)10-6-7-12(18(20)21)11(16)9-10/h6-7,9,13H,3-5,8H2,1-2H3,(H,17,19)
InChIKeyKZAFAVNATPTKJV-UHFFFAOYSA-N
MW294.33 g/mol
LogP3.43
Rot. Bonds3

About N-(2,2-dimethylcyclohexyl)-3-fluoro-4-nitrobenzamide

N-(2,2-dimethylcyclohexyl)-3-fluoro-4-nitrobenzamide (PubChem CID 79869888) has the molecular formula C15H19FN2O3 and a molecular weight of 294.33 g/mol. Its IUPAC name is N-(2,2-dimethylcyclohexyl)-3-fluoro-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2,2-dimethylcyclohexyl)-3-fluoro-4-nitrobenzamide
PubChem CID79869888
Molecular FormulaC15H19FN2O3
Molecular Weight294.33 g/mol
Exact Mass294.14
IUPAC NameN-(2,2-dimethylcyclohexyl)-3-fluoro-4-nitrobenzamide
SMILESCC1(C)CCCCC1NC(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C15H19FN2O3/c1-15(2)8-4-3-5-13(15)17-14(19)10-6-7-12(18(20)21)11(16)9-10/h6-7,9,13H,3-5,8H2,1-2H3,(H,17,19)
InChIKeyKZAFAVNATPTKJV-UHFFFAOYSA-N
XLogP3.43
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 53.43
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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Related Compounds

3-chloro-N-(2,2-dimethylcyclohexyl)-4-nitrobenzamide
CID 82778025
N-(2,2-dimethylcyclopentyl)-4-hydrazinyl-3-nitrobenzamide
CID 79870740
N-(2,2-dimethylcyclopentyl)-2,6-difluoro-3-nitrobenzamide
CID 107122177
3-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-nitrobenzamide
CID 104957120
4-amino-N-(2,2-dimethylcyclohexyl)-3,5-difluorobenzamide
CID 79872681
N-(2,2-dimethylcyclohexyl)-3,5-difluoro-4-(methylamino)benzamide
CID 79870125
2-amino-N-(2,2-dimethylcyclohexyl)-5-nitrobenzamide
CID 79871473
5-amino-N-(2,2-dimethylcyclopentyl)-2-nitrobenzamide
CID 79873334
N-(2,2-dimethylcyclohexyl)-2,4-difluoro-5-nitroaniline
CID 79828572
2-[(3-fluoro-4-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 64813719
3-[(2,2-dimethylcyclohexyl)carbamoyl]benzoic acid
CID 79872227
2-[(3,4-difluorobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid
CID 83211631

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylcyclohexyl)-3-fluoro-4-nitrobenzamide?
The IUPAC name of N-(2,2-dimethylcyclohexyl)-3-fluoro-4-nitrobenzamide (CID 79869888) is N-(2,2-dimethylcyclohexyl)-3-fluoro-4-nitrobenzamide.
What is the SMILES notation for N-(2,2-dimethylcyclohexyl)-3-fluoro-4-nitrobenzamide?
The canonical SMILES for N-(2,2-dimethylcyclohexyl)-3-fluoro-4-nitrobenzamide is CC1(C)CCCCC1NC(=O)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of N-(2,2-dimethylcyclohexyl)-3-fluoro-4-nitrobenzamide?
The InChIKey is KZAFAVNATPTKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O3/c1-15(2)8-4-3-5-13(15)17-14(19)10-6-7-12(18(20)21)11(16)9-10/h6-7,9,13H,3-5,8H2,1-2H3,(H,17,19).
What are the key properties of N-(2,2-dimethylcyclohexyl)-3-fluoro-4-nitrobenzamide?
N-(2,2-dimethylcyclohexyl)-3-fluoro-4-nitrobenzamide has a molecular weight of 294.33 g/mol, XLogP of 3.43, 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)-3-fluoro-4-nitrobenzamide is sourced from PubChem (CID 79869888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).