N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-nitro-5-(trifluoromethyl)aniline

C24H27F3N2O2 — CID 155697327

IUPACN-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-nitro-5-(trifluoromethyl)aniline
SMILESCC1CC2CC(C1)CC(C)(c1ccc(Nc3cc([N+](=O)[O-])cc(C(F)(F)F)c3)cc1)C2
InChIInChI=1S/C24H27F3N2O2/c1-15-7-16-9-17(8-15)14-23(2,13-16)18-3-5-20(6-4-18)28-21-10-19(24(25,26)27)11-22(12-21)29(30)31/h3-6,10-12,15-17,28H,7-9,13-14H2,1-2H3
InChIKeyPWHFWFSHXKCOSP-UHFFFAOYSA-N
MW432.49 g/mol
LogP7.46
Rot. Bonds4

About N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-nitro-5-(trifluoromethyl)aniline

N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-nitro-5-(trifluoromethyl)aniline (PubChem CID 155697327) has the molecular formula C24H27F3N2O2 and a molecular weight of 432.49 g/mol. Its IUPAC name is N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-nitro-5-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-nitro-5-(trifluoromethyl)aniline
PubChem CID155697327
Molecular FormulaC24H27F3N2O2
Molecular Weight432.49 g/mol
Exact Mass432.20
IUPAC NameN-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-nitro-5-(trifluoromethyl)aniline
SMILESCC1CC2CC(C1)CC(C)(c1ccc(Nc3cc([N+](=O)[O-])cc(C(F)(F)F)c3)cc1)C2
InChIInChI=1S/C24H27F3N2O2/c1-15-7-16-9-17(8-15)14-23(2,13-16)18-3-5-20(6-4-18)28-21-10-19(24(25,26)27)11-22(12-21)29(30)31/h3-6,10-12,15-17,28H,7-9,13-14H2,1-2H3
InChIKeyPWHFWFSHXKCOSP-UHFFFAOYSA-N
XLogP7.46
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.49
LogP ≤ 57.46
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-(3-nitrophenyl)-3-(trifluoromethyl)aniline
CID 90643995
2-[4-nitro-3-(trifluoromethyl)phenyl]-N-phenylaniline
CID 155547893
N-[2-(2,4-dinitrophenyl)phenyl]-2,4,6-trimethylaniline
CID 155567355
2-tert-Butyl-4,6-dinitro-4'-(trifluoromethyl)diphenylamine
CID 176135
4-tert-butyl-N-(2-fluorophenyl)-2,6-dinitroaniline
CID 13885141
4-tert-butyl-N-(4-fluorophenyl)-2,6-dinitroaniline
CID 13885142
4-tert-butyl-N-(2,4-difluorophenyl)-2,6-dinitroaniline
CID 13885148
4-tert-butyl-2,6-dinitro-N-[3-(trifluoromethyl)phenyl]aniline
CID 13885149
2,2-Bis-(4-anilino-3-nitrophenyl)-hexafluoropropane
CID 14205045
4-tert-butyl-2,6-dinitro-N-[4-(trifluoromethyl)phenyl]aniline
CID 20199886
3-N-(4-cyclohexylphenyl)-5-(trifluoromethyl)benzene-1,3-diamine
CID 155133981
3-N-[4-(1-adamantyl)phenyl]-5-(trifluoromethyl)benzene-1,3-diamine
CID 155134196

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-nitro-5-(trifluoromethyl)aniline?
The IUPAC name of N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-nitro-5-(trifluoromethyl)aniline (CID 155697327) is N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-nitro-5-(trifluoromethyl)aniline.
What is the SMILES notation for N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-nitro-5-(trifluoromethyl)aniline?
The canonical SMILES for N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-nitro-5-(trifluoromethyl)aniline is CC1CC2CC(C1)CC(C)(c1ccc(Nc3cc([N+](=O)[O-])cc(C(F)(F)F)c3)cc1)C2.
What is the InChIKey of N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-nitro-5-(trifluoromethyl)aniline?
The InChIKey is PWHFWFSHXKCOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O2/c1-15-7-16-9-17(8-15)14-23(2,13-16)18-3-5-20(6-4-18)28-21-10-19(24(25,26)27)11-22(12-21)29(30)31/h3-6,10-12,15-17,28H,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-nitro-5-(trifluoromethyl)aniline?
N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-nitro-5-(trifluoromethyl)aniline has a molecular weight of 432.49 g/mol, XLogP of 7.46, 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-nitro-5-(trifluoromethyl)aniline is sourced from PubChem (CID 155697327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).