4-fluoro-2-nitro-N-(3,3,5,5-tetramethylcyclohexyl)aniline

C16H23FN2O2 — CID 115998709

IUPAC4-fluoro-2-nitro-N-(3,3,5,5-tetramethylcyclohexyl)aniline
SMILESCC1(C)CC(Nc2ccc(F)cc2[N+](=O)[O-])CC(C)(C)C1
InChIInChI=1S/C16H23FN2O2/c1-15(2)8-12(9-16(3,4)10-15)18-13-6-5-11(17)7-14(13)19(20)21/h5-7,12,18H,8-10H2,1-4H3
InChIKeyXIXSLHFGTLIKNM-UHFFFAOYSA-N
MW294.37 g/mol
LogP4.75
Rot. Bonds3

About 4-fluoro-2-nitro-N-(3,3,5,5-tetramethylcyclohexyl)aniline

4-fluoro-2-nitro-N-(3,3,5,5-tetramethylcyclohexyl)aniline (PubChem CID 115998709) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is 4-fluoro-2-nitro-N-(3,3,5,5-tetramethylcyclohexyl)aniline.

Molecular Properties

Compound Name4-fluoro-2-nitro-N-(3,3,5,5-tetramethylcyclohexyl)aniline
PubChem CID115998709
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Name4-fluoro-2-nitro-N-(3,3,5,5-tetramethylcyclohexyl)aniline
SMILESCC1(C)CC(Nc2ccc(F)cc2[N+](=O)[O-])CC(C)(C)C1
InChIInChI=1S/C16H23FN2O2/c1-15(2)8-12(9-16(3,4)10-15)18-13-6-5-11(17)7-14(13)19(20)21/h5-7,12,18H,8-10H2,1-4H3
InChIKeyXIXSLHFGTLIKNM-UHFFFAOYSA-N
XLogP4.75
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 54.75
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

N-(4-fluoro-2-nitrophenyl)-4,4-dimethylcycloheptan-1-amine
CID 65083848
N-cyclohexyl-4-fluoro-2-nitroaniline
CID 12793832
1-N-(4-fluoro-2-nitrophenyl)cyclobutane-1,3-diamine
CID 43599343
2,5-difluoro-N-(3,3,5,5-tetramethylcyclohexyl)aniline
CID 112681832
N-(4-fluoro-2-nitrophenyl)azepan-4-amine
CID 103981106
N-(4-fluoro-2-nitrophenyl)-1,4-dioxaspiro[4.5]decan-8-amine
CID 43685316
N-(4-fluoro-2-nitrophenyl)-1,5-dimethylpyrrolidin-3-amine
CID 81465828
(1R,4S)-N-(4-fluoro-2-nitrophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 115400499
N-(4-fluoro-2-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-amine
CID 43599097
4-fluoro-2-nitro-N-(2-propylcyclopropyl)aniline
CID 113245630
5-bromo-N-(3,3-dimethylcyclopentyl)-4-fluoro-2-nitroaniline
CID 114547961
(3R)-N-(4-fluoro-2-nitrophenyl)-1-methylsulfonylpiperidin-3-amine
CID 94825818

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-nitro-N-(3,3,5,5-tetramethylcyclohexyl)aniline?
The IUPAC name of 4-fluoro-2-nitro-N-(3,3,5,5-tetramethylcyclohexyl)aniline (CID 115998709) is 4-fluoro-2-nitro-N-(3,3,5,5-tetramethylcyclohexyl)aniline.
What is the SMILES notation for 4-fluoro-2-nitro-N-(3,3,5,5-tetramethylcyclohexyl)aniline?
The canonical SMILES for 4-fluoro-2-nitro-N-(3,3,5,5-tetramethylcyclohexyl)aniline is CC1(C)CC(Nc2ccc(F)cc2[N+](=O)[O-])CC(C)(C)C1.
What is the InChIKey of 4-fluoro-2-nitro-N-(3,3,5,5-tetramethylcyclohexyl)aniline?
The InChIKey is XIXSLHFGTLIKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-15(2)8-12(9-16(3,4)10-15)18-13-6-5-11(17)7-14(13)19(20)21/h5-7,12,18H,8-10H2,1-4H3.
What are the key properties of 4-fluoro-2-nitro-N-(3,3,5,5-tetramethylcyclohexyl)aniline?
4-fluoro-2-nitro-N-(3,3,5,5-tetramethylcyclohexyl)aniline has a molecular weight of 294.37 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-nitro-N-(3,3,5,5-tetramethylcyclohexyl)aniline is sourced from PubChem (CID 115998709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).