5-bromo-N-(4-methylhexan-2-yl)-2-(trifluoromethyl)aniline

C14H19BrF3N — CID 107286355

IUPAC5-bromo-N-(4-methylhexan-2-yl)-2-(trifluoromethyl)aniline
SMILESCCC(C)CC(C)Nc1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C14H19BrF3N/c1-4-9(2)7-10(3)19-13-8-11(15)5-6-12(13)14(16,17)18/h5-6,8-10,19H,4,7H2,1-3H3
InChIKeyQYLWSDFRXXAHKJ-UHFFFAOYSA-N
MW338.21 g/mol
LogP5.70
Rot. Bonds5

About 5-bromo-N-(4-methylhexan-2-yl)-2-(trifluoromethyl)aniline

5-bromo-N-(4-methylhexan-2-yl)-2-(trifluoromethyl)aniline (PubChem CID 107286355) has the molecular formula C14H19BrF3N and a molecular weight of 338.21 g/mol. Its IUPAC name is 5-bromo-N-(4-methylhexan-2-yl)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name5-bromo-N-(4-methylhexan-2-yl)-2-(trifluoromethyl)aniline
PubChem CID107286355
Molecular FormulaC14H19BrF3N
Molecular Weight338.21 g/mol
Exact Mass337.07
IUPAC Name5-bromo-N-(4-methylhexan-2-yl)-2-(trifluoromethyl)aniline
SMILESCCC(C)CC(C)Nc1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C14H19BrF3N/c1-4-9(2)7-10(3)19-13-8-11(15)5-6-12(13)14(16,17)18/h5-6,8-10,19H,4,7H2,1-3H3
InChIKeyQYLWSDFRXXAHKJ-UHFFFAOYSA-N
XLogP5.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.21
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5-bromo-N-(1-cyclohexylpropyl)-2-(trifluoromethyl)aniline
CID 107286207
5-bromo-N-propyl-2-(trifluoromethyl)aniline
CID 107285802
5-bromo-N-[1-(2H-tetrazol-5-yl)ethyl]-2-(trifluoromethyl)aniline
CID 107286159
5-bromo-N-(2-ethoxypropyl)-2-(trifluoromethyl)aniline
CID 107286561
2-[5-bromo-2-(trifluoromethyl)anilino]-3-methoxypropan-1-ol
CID 106186614
5-bromo-N-[1-(5-methylfuran-2-yl)ethyl]-2-(trifluoromethyl)aniline
CID 107286030
5-bromo-N-butyl-2-(trifluoromethyl)aniline
CID 107285846
4-bromo-N-(6,6,6-trifluorohexan-2-yl)-2-(trifluoromethyl)aniline
CID 116534532
2-[5-bromo-2-(trifluoromethyl)phenyl]-1,1-dimethylhydrazine
CID 107286484
4-bromo-N-(1-pyrazol-1-ylpropan-2-yl)-2-(trifluoromethyl)aniline
CID 65485763
2-[5-bromo-2-(trifluoromethyl)anilino]-1-pyrrolidin-1-ylpropan-1-one
CID 107286522
5-bromo-N-(2-phenylpropyl)-2-(trifluoromethyl)aniline
CID 107286537

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(4-methylhexan-2-yl)-2-(trifluoromethyl)aniline?
The IUPAC name of 5-bromo-N-(4-methylhexan-2-yl)-2-(trifluoromethyl)aniline (CID 107286355) is 5-bromo-N-(4-methylhexan-2-yl)-2-(trifluoromethyl)aniline.
What is the SMILES notation for 5-bromo-N-(4-methylhexan-2-yl)-2-(trifluoromethyl)aniline?
The canonical SMILES for 5-bromo-N-(4-methylhexan-2-yl)-2-(trifluoromethyl)aniline is CCC(C)CC(C)Nc1cc(Br)ccc1C(F)(F)F.
What is the InChIKey of 5-bromo-N-(4-methylhexan-2-yl)-2-(trifluoromethyl)aniline?
The InChIKey is QYLWSDFRXXAHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrF3N/c1-4-9(2)7-10(3)19-13-8-11(15)5-6-12(13)14(16,17)18/h5-6,8-10,19H,4,7H2,1-3H3.
What are the key properties of 5-bromo-N-(4-methylhexan-2-yl)-2-(trifluoromethyl)aniline?
5-bromo-N-(4-methylhexan-2-yl)-2-(trifluoromethyl)aniline has a molecular weight of 338.21 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(4-methylhexan-2-yl)-2-(trifluoromethyl)aniline is sourced from PubChem (CID 107286355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).