4-bromo-3-(trifluoromethyl)aniline;4-ethyl-3-(trifluoromethyl)aniline

C16H15BrF6N2 — CID 158064528

IUPAC4-bromo-3-(trifluoromethyl)aniline;4-ethyl-3-(trifluoromethyl)aniline
SMILESCCc1ccc(N)cc1C(F)(F)F.Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C9H10F3N.C7H5BrF3N/c1-2-6-3-4-7(13)5-8(6)9(10,11)12;8-6-2-1-4(12)3-5(6)7(9,10)11/h3-5H,2,13H2,1H3;1-3H,12H2
InChIKeyFLBFEANLTRNETH-UHFFFAOYSA-N
MW429.20 g/mol
LogP5.90
Rot. Bonds1

About 4-bromo-3-(trifluoromethyl)aniline;4-ethyl-3-(trifluoromethyl)aniline

4-bromo-3-(trifluoromethyl)aniline;4-ethyl-3-(trifluoromethyl)aniline (PubChem CID 158064528) has the molecular formula C16H15BrF6N2 and a molecular weight of 429.20 g/mol. Its IUPAC name is 4-bromo-3-(trifluoromethyl)aniline;4-ethyl-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-3-(trifluoromethyl)aniline;4-ethyl-3-(trifluoromethyl)aniline
PubChem CID158064528
Molecular FormulaC16H15BrF6N2
Molecular Weight429.20 g/mol
Exact Mass428.03
IUPAC Name4-bromo-3-(trifluoromethyl)aniline;4-ethyl-3-(trifluoromethyl)aniline
SMILESCCc1ccc(N)cc1C(F)(F)F.Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C9H10F3N.C7H5BrF3N/c1-2-6-3-4-7(13)5-8(6)9(10,11)12;8-6-2-1-4(12)3-5(6)7(9,10)11/h3-5H,2,13H2,1H3;1-3H,12H2
InChIKeyFLBFEANLTRNETH-UHFFFAOYSA-N
XLogP5.90
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.20
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(fluoromethyl)-3-(trifluoromethyl)aniline
CID 91883575
4-[[methyl(propyl)amino]methyl]-3-(trifluoromethyl)aniline
CID 81117342
CID 147886806
CID 147886806
4-[(2-bromophenoxy)methyl]-3-(trifluoromethyl)aniline
CID 81117259
3-[4-amino-2-(trifluoromethyl)phenyl]-2-methylpropanal
CID 91884199
4-(propan-2-ylsulfonylmethyl)-3-(trifluoromethyl)aniline
CID 81117982
2-bromo-1-[4-ethyl-3-(trifluoromethyl)phenyl]ethanone
CID 91882617
3-(2-aminopropan-2-yl)-4-bromoaniline
CID 84692430
3-bromo-4-(trifluoromethyl)aniline;hydrochloride
CID 71388900
4-bromo-3-(trifluoromethyl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157115131
4-[[ethyl(2-methylpropyl)amino]methyl]-3-(trifluoromethyl)aniline
CID 81117539
2-[4-amino-2-(trifluoromethyl)phenyl]-1-(4-ethylpiperazin-1-yl)ethanone
CID 69248046

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(trifluoromethyl)aniline;4-ethyl-3-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-3-(trifluoromethyl)aniline;4-ethyl-3-(trifluoromethyl)aniline (CID 158064528) is 4-bromo-3-(trifluoromethyl)aniline;4-ethyl-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-3-(trifluoromethyl)aniline;4-ethyl-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-3-(trifluoromethyl)aniline;4-ethyl-3-(trifluoromethyl)aniline is CCc1ccc(N)cc1C(F)(F)F.Nc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 4-bromo-3-(trifluoromethyl)aniline;4-ethyl-3-(trifluoromethyl)aniline?
The InChIKey is FLBFEANLTRNETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N.C7H5BrF3N/c1-2-6-3-4-7(13)5-8(6)9(10,11)12;8-6-2-1-4(12)3-5(6)7(9,10)11/h3-5H,2,13H2,1H3;1-3H,12H2.
What are the key properties of 4-bromo-3-(trifluoromethyl)aniline;4-ethyl-3-(trifluoromethyl)aniline?
4-bromo-3-(trifluoromethyl)aniline;4-ethyl-3-(trifluoromethyl)aniline has a molecular weight of 429.20 g/mol, XLogP of 5.90, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(trifluoromethyl)aniline;4-ethyl-3-(trifluoromethyl)aniline is sourced from PubChem (CID 158064528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).