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

C24H26ClF3N2O2 — CID 155697275

IUPAC2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-N-[3-nitro-5-(trifluoromethyl)phenyl]aniline
SMILESCC1CC2CC(C1)CC(C)(c1ccc(Nc3cc([N+](=O)[O-])cc(C(F)(F)F)c3)c(Cl)c1)C2
InChIInChI=1S/C24H26ClF3N2O2/c1-14-5-15-7-16(6-14)13-23(2,12-15)17-3-4-22(21(25)10-17)29-19-8-18(24(26,27)28)9-20(11-19)30(31)32/h3-4,8-11,14-16,29H,5-7,12-13H2,1-2H3
InChIKeyGHFAWRBCWHMOTP-UHFFFAOYSA-N
MW466.93 g/mol
LogP8.11
Rot. Bonds4

About 2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-N-[3-nitro-5-(trifluoromethyl)phenyl]aniline

2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-N-[3-nitro-5-(trifluoromethyl)phenyl]aniline (PubChem CID 155697275) has the molecular formula C24H26ClF3N2O2 and a molecular weight of 466.93 g/mol. Its IUPAC name is 2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-N-[3-nitro-5-(trifluoromethyl)phenyl]aniline.

Molecular Properties

Compound Name2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-N-[3-nitro-5-(trifluoromethyl)phenyl]aniline
PubChem CID155697275
Molecular FormulaC24H26ClF3N2O2
Molecular Weight466.93 g/mol
Exact Mass466.16
IUPAC Name2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-N-[3-nitro-5-(trifluoromethyl)phenyl]aniline
SMILESCC1CC2CC(C1)CC(C)(c1ccc(Nc3cc([N+](=O)[O-])cc(C(F)(F)F)c3)c(Cl)c1)C2
InChIInChI=1S/C24H26ClF3N2O2/c1-14-5-15-7-16(6-14)13-23(2,12-15)17-3-4-22(21(25)10-17)29-19-8-18(24(26,27)28)9-20(11-19)30(31)32/h3-4,8-11,14-16,29H,5-7,12-13H2,1-2H3
InChIKeyGHFAWRBCWHMOTP-UHFFFAOYSA-N
XLogP8.11
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.93
LogP ≤ 58.11
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'}

Analyze 2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-N-[3-nitro-5-(trifluoromethyl)phenyl]aniline with MolForge

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Related Compounds

3-N-[4-(1-adamantyl)-2-chlorophenyl]-5-(trifluoromethyl)benzene-1,3-diamine
CID 155133914
3-N-(2-chloro-4-cyclohexylphenyl)-5-(trifluoromethyl)benzene-1,3-diamine
CID 155134397
4-(1-adamantyl)-2-chloro-N-[3-methyl-5-(trifluoromethyl)phenyl]aniline
CID 155134668
3-N-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)phenyl]-5-(trifluoromethyl)benzene-1,3-diamine
CID 155134851
N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-fluoro-5-nitroaniline
CID 155696945
3-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-5-(trifluoromethyl)benzene-1,3-diamine
CID 155697304
N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-nitro-5-(trifluoromethyl)aniline
CID 155697327
2-chloro-4-cyclohexyl-N-[3-nitro-5-(trifluoromethyl)phenyl]aniline
CID 155697370
2-chloro-N-(3-fluoro-5-nitrophenyl)-4-methylaniline
CID 80752068
1-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-N-propan-2-yl-5-(trifluoromethyl)benzene-1,3-diamine
CID 155696899
4-tert-butyl-N-(2-chlorophenyl)-2,6-dinitroaniline
CID 20199885
2-chloro-5-nitro-N,4-diphenylaniline
CID 118635861

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-N-[3-nitro-5-(trifluoromethyl)phenyl]aniline?
The IUPAC name of 2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-N-[3-nitro-5-(trifluoromethyl)phenyl]aniline (CID 155697275) is 2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-N-[3-nitro-5-(trifluoromethyl)phenyl]aniline.
What is the SMILES notation for 2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-N-[3-nitro-5-(trifluoromethyl)phenyl]aniline?
The canonical SMILES for 2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-N-[3-nitro-5-(trifluoromethyl)phenyl]aniline is CC1CC2CC(C1)CC(C)(c1ccc(Nc3cc([N+](=O)[O-])cc(C(F)(F)F)c3)c(Cl)c1)C2.
What is the InChIKey of 2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-N-[3-nitro-5-(trifluoromethyl)phenyl]aniline?
The InChIKey is GHFAWRBCWHMOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF3N2O2/c1-14-5-15-7-16(6-14)13-23(2,12-15)17-3-4-22(21(25)10-17)29-19-8-18(24(26,27)28)9-20(11-19)30(31)32/h3-4,8-11,14-16,29H,5-7,12-13H2,1-2H3.
What are the key properties of 2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-N-[3-nitro-5-(trifluoromethyl)phenyl]aniline?
2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-N-[3-nitro-5-(trifluoromethyl)phenyl]aniline has a molecular weight of 466.93 g/mol, XLogP of 8.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-N-[3-nitro-5-(trifluoromethyl)phenyl]aniline is sourced from PubChem (CID 155697275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).