4-bromo-N-[(4-iodophenyl)methyl]-2-(trifluoromethyl)aniline

C14H10BrF3IN — CID 65477978

IUPAC4-bromo-N-[(4-iodophenyl)methyl]-2-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(Br)ccc1NCc1ccc(I)cc1
InChIInChI=1S/C14H10BrF3IN/c15-10-3-6-13(12(7-10)14(16,17)18)20-8-9-1-4-11(19)5-2-9/h1-7,20H,8H2
InChIKeyRXBQFTGWCBCUHV-UHFFFAOYSA-N
MW456.04 g/mol
LogP5.68
Rot. Bonds3

About 4-bromo-N-[(4-iodophenyl)methyl]-2-(trifluoromethyl)aniline

4-bromo-N-[(4-iodophenyl)methyl]-2-(trifluoromethyl)aniline (PubChem CID 65477978) has the molecular formula C14H10BrF3IN and a molecular weight of 456.04 g/mol. Its IUPAC name is 4-bromo-N-[(4-iodophenyl)methyl]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-[(4-iodophenyl)methyl]-2-(trifluoromethyl)aniline
PubChem CID65477978
Molecular FormulaC14H10BrF3IN
Molecular Weight456.04 g/mol
Exact Mass454.90
IUPAC Name4-bromo-N-[(4-iodophenyl)methyl]-2-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(Br)ccc1NCc1ccc(I)cc1
InChIInChI=1S/C14H10BrF3IN/c15-10-3-6-13(12(7-10)14(16,17)18)20-8-9-1-4-11(19)5-2-9/h1-7,20H,8H2
InChIKeyRXBQFTGWCBCUHV-UHFFFAOYSA-N
XLogP5.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.04
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[(4-bromophenyl)methyl]-2-(trifluoromethyl)aniline
CID 60790630
4-[[4-bromo-2-(trifluoromethyl)anilino]methyl]phenol
CID 60790628
4-bromo-N-[(4-ethylphenyl)methyl]-2-(trifluoromethyl)aniline
CID 60791438
N-benzyl-4-bromo-2-(trifluoromethyl)aniline
CID 60792374
4-bromo-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)aniline
CID 59557088
1-[4-bromo-2-(trifluoromethyl)anilino]-2-methylpropan-2-ol
CID 60886097
3-[[4-bromo-2-(trifluoromethyl)anilino]methyl]benzonitrile
CID 60792859
4-bromo-N-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)aniline
CID 115513559
4-bromo-N-propyl-2-(trifluoromethyl)aniline
CID 60792864
5-bromo-N-[(3-bromophenyl)methyl]-2-(trifluoromethyl)aniline
CID 107286070
4-(aminomethyl)-N-benzyl-2-(trifluoromethyl)aniline
CID 152566871
4-bromo-N-(1,2-oxazol-3-ylmethyl)-2-(trifluoromethyl)aniline
CID 79493309

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-iodophenyl)methyl]-2-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-[(4-iodophenyl)methyl]-2-(trifluoromethyl)aniline (CID 65477978) is 4-bromo-N-[(4-iodophenyl)methyl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-[(4-iodophenyl)methyl]-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-[(4-iodophenyl)methyl]-2-(trifluoromethyl)aniline is FC(F)(F)c1cc(Br)ccc1NCc1ccc(I)cc1.
What is the InChIKey of 4-bromo-N-[(4-iodophenyl)methyl]-2-(trifluoromethyl)aniline?
The InChIKey is RXBQFTGWCBCUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF3IN/c15-10-3-6-13(12(7-10)14(16,17)18)20-8-9-1-4-11(19)5-2-9/h1-7,20H,8H2.
What are the key properties of 4-bromo-N-[(4-iodophenyl)methyl]-2-(trifluoromethyl)aniline?
4-bromo-N-[(4-iodophenyl)methyl]-2-(trifluoromethyl)aniline has a molecular weight of 456.04 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4-iodophenyl)methyl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 65477978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).