N-[3-bromo-1-(2-chlorophenyl)butyl]-3-(trifluoromethyl)aniline

C17H16BrClF3N — CID 57287007

IUPACN-[3-bromo-1-(2-chlorophenyl)butyl]-3-(trifluoromethyl)aniline
SMILESCC(Br)CC(Nc1cccc(C(F)(F)F)c1)c1ccccc1Cl
InChIInChI=1S/C17H16BrClF3N/c1-11(18)9-16(14-7-2-3-8-15(14)19)23-13-6-4-5-12(10-13)17(20,21)22/h2-8,10-11,16,23H,9H2,1H3
InChIKeyKIUCORLGPIDYSG-UHFFFAOYSA-N
MW406.67 g/mol
LogP6.69
Rot. Bonds5

About N-[3-bromo-1-(2-chlorophenyl)butyl]-3-(trifluoromethyl)aniline

N-[3-bromo-1-(2-chlorophenyl)butyl]-3-(trifluoromethyl)aniline (PubChem CID 57287007) has the molecular formula C17H16BrClF3N and a molecular weight of 406.67 g/mol. Its IUPAC name is N-[3-bromo-1-(2-chlorophenyl)butyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[3-bromo-1-(2-chlorophenyl)butyl]-3-(trifluoromethyl)aniline
PubChem CID57287007
Molecular FormulaC17H16BrClF3N
Molecular Weight406.67 g/mol
Exact Mass405.01
IUPAC NameN-[3-bromo-1-(2-chlorophenyl)butyl]-3-(trifluoromethyl)aniline
SMILESCC(Br)CC(Nc1cccc(C(F)(F)F)c1)c1ccccc1Cl
InChIInChI=1S/C17H16BrClF3N/c1-11(18)9-16(14-7-2-3-8-15(14)19)23-13-6-4-5-12(10-13)17(20,21)22/h2-8,10-11,16,23H,9H2,1H3
InChIKeyKIUCORLGPIDYSG-UHFFFAOYSA-N
XLogP6.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.67
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-1-(2-chlorophenyl)butyl]-3-(trifluoromethyl)aniline?
The IUPAC name of N-[3-bromo-1-(2-chlorophenyl)butyl]-3-(trifluoromethyl)aniline (CID 57287007) is N-[3-bromo-1-(2-chlorophenyl)butyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[3-bromo-1-(2-chlorophenyl)butyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[3-bromo-1-(2-chlorophenyl)butyl]-3-(trifluoromethyl)aniline is CC(Br)CC(Nc1cccc(C(F)(F)F)c1)c1ccccc1Cl.
What is the InChIKey of N-[3-bromo-1-(2-chlorophenyl)butyl]-3-(trifluoromethyl)aniline?
The InChIKey is KIUCORLGPIDYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClF3N/c1-11(18)9-16(14-7-2-3-8-15(14)19)23-13-6-4-5-12(10-13)17(20,21)22/h2-8,10-11,16,23H,9H2,1H3.
What are the key properties of N-[3-bromo-1-(2-chlorophenyl)butyl]-3-(trifluoromethyl)aniline?
N-[3-bromo-1-(2-chlorophenyl)butyl]-3-(trifluoromethyl)aniline has a molecular weight of 406.67 g/mol, XLogP of 6.69, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-1-(2-chlorophenyl)butyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 57287007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).