3-bromo-N-(2-ethylbutyl)-5-(trifluoromethyl)aniline

C13H17BrF3N — CID 65491796

IUPAC3-bromo-N-(2-ethylbutyl)-5-(trifluoromethyl)aniline
SMILESCCC(CC)CNc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C13H17BrF3N/c1-3-9(4-2)8-18-12-6-10(13(15,16)17)5-11(14)7-12/h5-7,9,18H,3-4,8H2,1-2H3
InChIKeyUQRRQFGBMOHXCJ-UHFFFAOYSA-N
MW324.18 g/mol
LogP5.32
Rot. Bonds5

About 3-bromo-N-(2-ethylbutyl)-5-(trifluoromethyl)aniline

3-bromo-N-(2-ethylbutyl)-5-(trifluoromethyl)aniline (PubChem CID 65491796) has the molecular formula C13H17BrF3N and a molecular weight of 324.18 g/mol. Its IUPAC name is 3-bromo-N-(2-ethylbutyl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-bromo-N-(2-ethylbutyl)-5-(trifluoromethyl)aniline
PubChem CID65491796
Molecular FormulaC13H17BrF3N
Molecular Weight324.18 g/mol
Exact Mass323.05
IUPAC Name3-bromo-N-(2-ethylbutyl)-5-(trifluoromethyl)aniline
SMILESCCC(CC)CNc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C13H17BrF3N/c1-3-9(4-2)8-18-12-6-10(13(15,16)17)5-11(14)7-12/h5-7,9,18H,3-4,8H2,1-2H3
InChIKeyUQRRQFGBMOHXCJ-UHFFFAOYSA-N
XLogP5.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.18
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-3-[3-bromo-5-(trifluoromethyl)anilino]propane-1,2-diol
CID 65490427
3-bromo-N-(2-ethylsulfonylethyl)-5-(trifluoromethyl)aniline
CID 65491817
3-bromo-N-(2-methylpentan-3-yl)-5-(trifluoromethyl)aniline
CID 65489006
3-bromo-N-(2-ethoxyethyl)-5-(trifluoromethyl)aniline
CID 65490231
3-bromo-N-(2-propoxyethyl)-5-(trifluoromethyl)aniline
CID 106452141
3-bromo-N-propan-2-yl-5-(trifluoromethyl)aniline
CID 65491386
2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylpentanamide
CID 65490224
3-bromo-N-[2-(3-methylbutoxy)ethyl]-5-(trifluoromethyl)aniline
CID 65490632
3-bromo-N-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)aniline
CID 65489813
3-bromo-N-(2,3-dichloroprop-2-enyl)-5-(trifluoromethyl)aniline
CID 79168329
methyl 2-[3-bromo-5-(trifluoromethyl)anilino]acetate
CID 65489624
4-bromo-N-(2-ethylbutyl)-2,6-difluoroaniline
CID 65467183

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-ethylbutyl)-5-(trifluoromethyl)aniline?
The IUPAC name of 3-bromo-N-(2-ethylbutyl)-5-(trifluoromethyl)aniline (CID 65491796) is 3-bromo-N-(2-ethylbutyl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-bromo-N-(2-ethylbutyl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-bromo-N-(2-ethylbutyl)-5-(trifluoromethyl)aniline is CCC(CC)CNc1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of 3-bromo-N-(2-ethylbutyl)-5-(trifluoromethyl)aniline?
The InChIKey is UQRRQFGBMOHXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3N/c1-3-9(4-2)8-18-12-6-10(13(15,16)17)5-11(14)7-12/h5-7,9,18H,3-4,8H2,1-2H3.
What are the key properties of 3-bromo-N-(2-ethylbutyl)-5-(trifluoromethyl)aniline?
3-bromo-N-(2-ethylbutyl)-5-(trifluoromethyl)aniline has a molecular weight of 324.18 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-ethylbutyl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 65491796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).