3-bromo-N-(2-methylpentan-3-yl)-5-(trifluoromethyl)aniline

C13H17BrF3N — CID 65489006

IUPAC3-bromo-N-(2-methylpentan-3-yl)-5-(trifluoromethyl)aniline
SMILESCCC(Nc1cc(Br)cc(C(F)(F)F)c1)C(C)C
InChIInChI=1S/C13H17BrF3N/c1-4-12(8(2)3)18-11-6-9(13(15,16)17)5-10(14)7-11/h5-8,12,18H,4H2,1-3H3
InChIKeyKWIOZDAXACBZEN-UHFFFAOYSA-N
MW324.18 g/mol
LogP5.31
Rot. Bonds4

About 3-bromo-N-(2-methylpentan-3-yl)-5-(trifluoromethyl)aniline

3-bromo-N-(2-methylpentan-3-yl)-5-(trifluoromethyl)aniline (PubChem CID 65489006) has the molecular formula C13H17BrF3N and a molecular weight of 324.18 g/mol. Its IUPAC name is 3-bromo-N-(2-methylpentan-3-yl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-bromo-N-(2-methylpentan-3-yl)-5-(trifluoromethyl)aniline
PubChem CID65489006
Molecular FormulaC13H17BrF3N
Molecular Weight324.18 g/mol
Exact Mass323.05
IUPAC Name3-bromo-N-(2-methylpentan-3-yl)-5-(trifluoromethyl)aniline
SMILESCCC(Nc1cc(Br)cc(C(F)(F)F)c1)C(C)C
InChIInChI=1S/C13H17BrF3N/c1-4-12(8(2)3)18-11-6-9(13(15,16)17)5-10(14)7-11/h5-8,12,18H,4H2,1-3H3
InChIKeyKWIOZDAXACBZEN-UHFFFAOYSA-N
XLogP5.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.18
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-bromo-N-propan-2-yl-5-(trifluoromethyl)aniline
CID 65491386
3-bromo-N-(1-ethoxypropan-2-yl)-5-(trifluoromethyl)aniline
CID 113493159
3-bromo-N-but-3-en-2-yl-5-(trifluoromethyl)aniline
CID 107907159
3-bromo-N-(2-ethylbutyl)-5-(trifluoromethyl)aniline
CID 65491796
3-bromo-N-(1,1-dimethoxypropan-2-yl)-5-(trifluoromethyl)aniline
CID 65490001
3-bromo-N-(1-methylsulfonylpropan-2-yl)-5-(trifluoromethyl)aniline
CID 65490812
2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylpentanamide
CID 65490224
methyl 3-[3-bromo-5-(trifluoromethyl)anilino]butanoate
CID 65489041
2-[3-bromo-5-(trifluoromethyl)anilino]-N-tert-butylpropanamide
CID 65489625
3-bromo-N-[1-(3-fluorophenyl)ethyl]-5-(trifluoromethyl)aniline
CID 65491388
3-bromo-N-(2-ethylsulfonylethyl)-5-(trifluoromethyl)aniline
CID 65491817
3-bromo-N-(2-ethoxyethyl)-5-(trifluoromethyl)aniline
CID 65490231

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-methylpentan-3-yl)-5-(trifluoromethyl)aniline?
The IUPAC name of 3-bromo-N-(2-methylpentan-3-yl)-5-(trifluoromethyl)aniline (CID 65489006) is 3-bromo-N-(2-methylpentan-3-yl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-bromo-N-(2-methylpentan-3-yl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-bromo-N-(2-methylpentan-3-yl)-5-(trifluoromethyl)aniline is CCC(Nc1cc(Br)cc(C(F)(F)F)c1)C(C)C.
What is the InChIKey of 3-bromo-N-(2-methylpentan-3-yl)-5-(trifluoromethyl)aniline?
The InChIKey is KWIOZDAXACBZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3N/c1-4-12(8(2)3)18-11-6-9(13(15,16)17)5-10(14)7-11/h5-8,12,18H,4H2,1-3H3.
What are the key properties of 3-bromo-N-(2-methylpentan-3-yl)-5-(trifluoromethyl)aniline?
3-bromo-N-(2-methylpentan-3-yl)-5-(trifluoromethyl)aniline has a molecular weight of 324.18 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-methylpentan-3-yl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 65489006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).