5-bromo-4-fluoro-2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline

C12H14BrF4NO — CID 107591892

IUPAC5-bromo-4-fluoro-2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline
SMILESCc1cc(F)c(Br)cc1NCCCOCC(F)(F)F
InChIInChI=1S/C12H14BrF4NO/c1-8-5-10(14)9(13)6-11(8)18-3-2-4-19-7-12(15,16)17/h5-6,18H,2-4,7H2,1H3
InChIKeyXKJAJHJTFHVWNQ-UHFFFAOYSA-N
MW344.15 g/mol
LogP4.28
Rot. Bonds6

About 5-bromo-4-fluoro-2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline

5-bromo-4-fluoro-2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline (PubChem CID 107591892) has the molecular formula C12H14BrF4NO and a molecular weight of 344.15 g/mol. Its IUPAC name is 5-bromo-4-fluoro-2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline.

Molecular Properties

Compound Name5-bromo-4-fluoro-2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline
PubChem CID107591892
Molecular FormulaC12H14BrF4NO
Molecular Weight344.15 g/mol
Exact Mass343.02
IUPAC Name5-bromo-4-fluoro-2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline
SMILESCc1cc(F)c(Br)cc1NCCCOCC(F)(F)F
InChIInChI=1S/C12H14BrF4NO/c1-8-5-10(14)9(13)6-11(8)18-3-2-4-19-7-12(15,16)17/h5-6,18H,2-4,7H2,1H3
InChIKeyXKJAJHJTFHVWNQ-UHFFFAOYSA-N
XLogP4.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.15
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2,5-difluoro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
CID 103843080
5-bromo-4-fluoro-2-methyl-N-nonylaniline
CID 107591959
4-chloro-2-fluoro-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline
CID 54961611
tert-butyl N-[3-(5-bromo-4-fluoro-2-methylanilino)propyl]carbamate
CID 107591546
5-bromo-4-fluoro-N-[2-(4-methoxyphenoxy)ethyl]-2-methylaniline
CID 107592056
5-bromo-N-(2-cyclohexylethyl)-4-fluoro-2-methylaniline
CID 107591544
4-(5-bromo-4-fluoro-2-methylanilino)butanoic acid
CID 107591963
2,5-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
CID 54962118
1-(4-bromo-2,5-difluorophenyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103207615
ethyl 2-[2-(5-bromo-4-fluoro-2-methylanilino)ethoxy]acetate
CID 107592905
5-bromo-N-(cyclobutylmethyl)-4-fluoro-2-methylaniline
CID 107591726
5-bromo-4-fluoro-2-methyl-N-(3-methylbut-3-enyl)aniline
CID 107591926

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-fluoro-2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline?
The IUPAC name of 5-bromo-4-fluoro-2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline (CID 107591892) is 5-bromo-4-fluoro-2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline.
What is the SMILES notation for 5-bromo-4-fluoro-2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline?
The canonical SMILES for 5-bromo-4-fluoro-2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline is Cc1cc(F)c(Br)cc1NCCCOCC(F)(F)F.
What is the InChIKey of 5-bromo-4-fluoro-2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline?
The InChIKey is XKJAJHJTFHVWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF4NO/c1-8-5-10(14)9(13)6-11(8)18-3-2-4-19-7-12(15,16)17/h5-6,18H,2-4,7H2,1H3.
What are the key properties of 5-bromo-4-fluoro-2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline?
5-bromo-4-fluoro-2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline has a molecular weight of 344.15 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-fluoro-2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline is sourced from PubChem (CID 107591892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).