N-[2-(4-bromophenyl)-4,4,4-trifluoro-2-phenylbutyl]aniline

C22H19BrF3N — CID 138964161

IUPACN-[2-(4-bromophenyl)-4,4,4-trifluoro-2-phenylbutyl]aniline
SMILESFC(F)(F)CC(CNc1ccccc1)(c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C22H19BrF3N/c23-19-13-11-18(12-14-19)21(15-22(24,25)26,17-7-3-1-4-8-17)16-27-20-9-5-2-6-10-20/h1-14,27H,15-16H2
InChIKeyVQPPQBULFSOUIC-UHFFFAOYSA-N
MW434.30 g/mol
LogP6.80
Rot. Bonds6

About N-[2-(4-bromophenyl)-4,4,4-trifluoro-2-phenylbutyl]aniline

N-[2-(4-bromophenyl)-4,4,4-trifluoro-2-phenylbutyl]aniline (PubChem CID 138964161) has the molecular formula C22H19BrF3N and a molecular weight of 434.30 g/mol. Its IUPAC name is N-[2-(4-bromophenyl)-4,4,4-trifluoro-2-phenylbutyl]aniline.

Molecular Properties

Compound NameN-[2-(4-bromophenyl)-4,4,4-trifluoro-2-phenylbutyl]aniline
PubChem CID138964161
Molecular FormulaC22H19BrF3N
Molecular Weight434.30 g/mol
Exact Mass433.07
IUPAC NameN-[2-(4-bromophenyl)-4,4,4-trifluoro-2-phenylbutyl]aniline
SMILESFC(F)(F)CC(CNc1ccccc1)(c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C22H19BrF3N/c23-19-13-11-18(12-14-19)21(15-22(24,25)26,17-7-3-1-4-8-17)16-27-20-9-5-2-6-10-20/h1-14,27H,15-16H2
InChIKeyVQPPQBULFSOUIC-UHFFFAOYSA-N
XLogP6.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.30
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenyl)-4,4,4-trifluoro-2-phenylbutyl]aniline?
The IUPAC name of N-[2-(4-bromophenyl)-4,4,4-trifluoro-2-phenylbutyl]aniline (CID 138964161) is N-[2-(4-bromophenyl)-4,4,4-trifluoro-2-phenylbutyl]aniline.
What is the SMILES notation for N-[2-(4-bromophenyl)-4,4,4-trifluoro-2-phenylbutyl]aniline?
The canonical SMILES for N-[2-(4-bromophenyl)-4,4,4-trifluoro-2-phenylbutyl]aniline is FC(F)(F)CC(CNc1ccccc1)(c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of N-[2-(4-bromophenyl)-4,4,4-trifluoro-2-phenylbutyl]aniline?
The InChIKey is VQPPQBULFSOUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrF3N/c23-19-13-11-18(12-14-19)21(15-22(24,25)26,17-7-3-1-4-8-17)16-27-20-9-5-2-6-10-20/h1-14,27H,15-16H2.
What are the key properties of N-[2-(4-bromophenyl)-4,4,4-trifluoro-2-phenylbutyl]aniline?
N-[2-(4-bromophenyl)-4,4,4-trifluoro-2-phenylbutyl]aniline has a molecular weight of 434.30 g/mol, XLogP of 6.80, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenyl)-4,4,4-trifluoro-2-phenylbutyl]aniline is sourced from PubChem (CID 138964161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).