N-benzyl-2-(2-iodo-3,6-dimethylphenyl)-3-(trifluoromethyl)aniline

C22H19F3IN — CID 138984048

IUPACN-benzyl-2-(2-iodo-3,6-dimethylphenyl)-3-(trifluoromethyl)aniline
SMILESCc1ccc(C)c(-c2c(NCc3ccccc3)cccc2C(F)(F)F)c1I
InChIInChI=1S/C22H19F3IN/c1-14-11-12-15(2)21(26)19(14)20-17(22(23,24)25)9-6-10-18(20)27-13-16-7-4-3-5-8-16/h3-12,27H,13H2,1-2H3
InChIKeyWCKNUXBJCLDYBR-UHFFFAOYSA-N
MW481.30 g/mol
LogP7.21
Rot. Bonds4

About N-benzyl-2-(2-iodo-3,6-dimethylphenyl)-3-(trifluoromethyl)aniline

N-benzyl-2-(2-iodo-3,6-dimethylphenyl)-3-(trifluoromethyl)aniline (PubChem CID 138984048) has the molecular formula C22H19F3IN and a molecular weight of 481.30 g/mol. Its IUPAC name is N-benzyl-2-(2-iodo-3,6-dimethylphenyl)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-benzyl-2-(2-iodo-3,6-dimethylphenyl)-3-(trifluoromethyl)aniline
PubChem CID138984048
Molecular FormulaC22H19F3IN
Molecular Weight481.30 g/mol
Exact Mass481.05
IUPAC NameN-benzyl-2-(2-iodo-3,6-dimethylphenyl)-3-(trifluoromethyl)aniline
SMILESCc1ccc(C)c(-c2c(NCc3ccccc3)cccc2C(F)(F)F)c1I
InChIInChI=1S/C22H19F3IN/c1-14-11-12-15(2)21(26)19(14)20-17(22(23,24)25)9-6-10-18(20)27-13-16-7-4-3-5-8-16/h3-12,27H,13H2,1-2H3
InChIKeyWCKNUXBJCLDYBR-UHFFFAOYSA-N
XLogP7.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.30
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(2-iodo-3,6-dimethylphenyl)-3-(trifluoromethyl)aniline?
The IUPAC name of N-benzyl-2-(2-iodo-3,6-dimethylphenyl)-3-(trifluoromethyl)aniline (CID 138984048) is N-benzyl-2-(2-iodo-3,6-dimethylphenyl)-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-benzyl-2-(2-iodo-3,6-dimethylphenyl)-3-(trifluoromethyl)aniline?
The canonical SMILES for N-benzyl-2-(2-iodo-3,6-dimethylphenyl)-3-(trifluoromethyl)aniline is Cc1ccc(C)c(-c2c(NCc3ccccc3)cccc2C(F)(F)F)c1I.
What is the InChIKey of N-benzyl-2-(2-iodo-3,6-dimethylphenyl)-3-(trifluoromethyl)aniline?
The InChIKey is WCKNUXBJCLDYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3IN/c1-14-11-12-15(2)21(26)19(14)20-17(22(23,24)25)9-6-10-18(20)27-13-16-7-4-3-5-8-16/h3-12,27H,13H2,1-2H3.
What are the key properties of N-benzyl-2-(2-iodo-3,6-dimethylphenyl)-3-(trifluoromethyl)aniline?
N-benzyl-2-(2-iodo-3,6-dimethylphenyl)-3-(trifluoromethyl)aniline has a molecular weight of 481.30 g/mol, XLogP of 7.21, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(2-iodo-3,6-dimethylphenyl)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 138984048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).