N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-fluoro-5-nitroaniline

C23H27FN2O2 — CID 155696945

IUPACN-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-fluoro-5-nitroaniline
SMILESCC1CC2CC(C1)CC(C)(c1ccc(Nc3cc(F)cc([N+](=O)[O-])c3)cc1)C2
InChIInChI=1S/C23H27FN2O2/c1-15-7-16-9-17(8-15)14-23(2,13-16)18-3-5-20(6-4-18)25-21-10-19(24)11-22(12-21)26(27)28/h3-6,10-12,15-17,25H,7-9,13-14H2,1-2H3
InChIKeyISOXSOXHIWUVDE-UHFFFAOYSA-N
MW382.48 g/mol
LogP6.58
Rot. Bonds4

About N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-fluoro-5-nitroaniline

N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-fluoro-5-nitroaniline (PubChem CID 155696945) has the molecular formula C23H27FN2O2 and a molecular weight of 382.48 g/mol. Its IUPAC name is N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-fluoro-5-nitroaniline.

Molecular Properties

Compound NameN-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-fluoro-5-nitroaniline
PubChem CID155696945
Molecular FormulaC23H27FN2O2
Molecular Weight382.48 g/mol
Exact Mass382.21
IUPAC NameN-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-fluoro-5-nitroaniline
SMILESCC1CC2CC(C1)CC(C)(c1ccc(Nc3cc(F)cc([N+](=O)[O-])c3)cc1)C2
InChIInChI=1S/C23H27FN2O2/c1-15-7-16-9-17(8-15)14-23(2,13-16)18-3-5-20(6-4-18)25-21-10-19(24)11-22(12-21)26(27)28/h3-6,10-12,15-17,25H,7-9,13-14H2,1-2H3
InChIKeyISOXSOXHIWUVDE-UHFFFAOYSA-N
XLogP6.58
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.48
LogP ≤ 56.58
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-fluoro-N-(4-fluorophenyl)-5-nitroaniline
CID 80752071
4-fluoro-N-(3-fluoro-5-nitrophenyl)-3-methylaniline
CID 80751738
3,7-dimethyl-3-(4-methylphenyl)bicyclo[3.3.1]nonane
CID 142150473
N-(3-fluoro-5-nitrophenyl)adamantan-2-amine
CID 107334623
N-(3-chloro-5-fluorophenyl)-3-fluoro-5-nitroaniline
CID 107368860
2-[3-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-5-(trifluoromethyl)anilino]-5-methylbenzoic acid
CID 155697207
N-(3,5-dimethoxyphenyl)-3-fluoro-5-nitroaniline
CID 80752662
3,5-dichloro-4-fluoro-N-(3-fluoro-5-nitrophenyl)aniline
CID 107576838
3-fluoro-N-[(4-methylcyclohexyl)methyl]-5-nitroaniline
CID 55224773
2,3,5,6-tetrafluoro-N-(3-fluoro-5-nitrophenyl)aniline
CID 107645553
3-fluoro-N-(5-methyl-2-propan-2-ylcyclohexyl)-5-nitroaniline
CID 107334690
N-[4-(1-adamantyl)phenyl]-5-nitropyridin-2-amine
CID 4764010

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-fluoro-5-nitroaniline?
The IUPAC name of N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-fluoro-5-nitroaniline (CID 155696945) is N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-fluoro-5-nitroaniline.
What is the SMILES notation for N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-fluoro-5-nitroaniline?
The canonical SMILES for N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-fluoro-5-nitroaniline is CC1CC2CC(C1)CC(C)(c1ccc(Nc3cc(F)cc([N+](=O)[O-])c3)cc1)C2.
What is the InChIKey of N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-fluoro-5-nitroaniline?
The InChIKey is ISOXSOXHIWUVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O2/c1-15-7-16-9-17(8-15)14-23(2,13-16)18-3-5-20(6-4-18)25-21-10-19(24)11-22(12-21)26(27)28/h3-6,10-12,15-17,25H,7-9,13-14H2,1-2H3.
What are the key properties of N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-fluoro-5-nitroaniline?
N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-fluoro-5-nitroaniline has a molecular weight of 382.48 g/mol, XLogP of 6.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-fluoro-5-nitroaniline is sourced from PubChem (CID 155696945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).