4-bromo-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3-(trifluoromethyl)aniline

C13H17BrF3NO — CID 112589166

IUPAC4-bromo-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3-(trifluoromethyl)aniline
SMILESCC(C)(C)OCCNc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C13H17BrF3NO/c1-12(2,3)19-7-6-18-9-4-5-11(14)10(8-9)13(15,16)17/h4-5,8,18H,6-7H2,1-3H3
InChIKeyVGSLFWFBZFYKNO-UHFFFAOYSA-N
MW340.18 g/mol
LogP4.69
Rot. Bonds4

About 4-bromo-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3-(trifluoromethyl)aniline

4-bromo-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3-(trifluoromethyl)aniline (PubChem CID 112589166) has the molecular formula C13H17BrF3NO and a molecular weight of 340.18 g/mol. Its IUPAC name is 4-bromo-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3-(trifluoromethyl)aniline
PubChem CID112589166
Molecular FormulaC13H17BrF3NO
Molecular Weight340.18 g/mol
Exact Mass339.04
IUPAC Name4-bromo-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3-(trifluoromethyl)aniline
SMILESCC(C)(C)OCCNc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C13H17BrF3NO/c1-12(2,3)19-7-6-18-9-4-5-11(14)10(8-9)13(15,16)17/h4-5,8,18H,6-7H2,1-3H3
InChIKeyVGSLFWFBZFYKNO-UHFFFAOYSA-N
XLogP4.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 54.69
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-(4-Bromo-3-methylphenyl)morpholine
CID 66806842
4-bromo-N-(2-butoxyethyl)aniline
CID 54594332
N-(2-methoxyethyl)-3-(trifluoromethyl)aniline
CID 1900507
4-Bromo-N-decyl-3-(trifluoromethyl)aniline
CID 18329310
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methoxy-2-methylpropanamide
CID 19603062
4-Bromo-N-methyl-3-(trifluoromethyl)aniline
CID 21354511
4-bromo-3-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 28574797
Methyl 2-{[4-bromo-3-(trifluoromethyl)phenyl]amino}acetate
CID 40044612
[2-[4-Bromo-3-(trifluoromethyl)anilino]-2-oxoethyl] acetate
CID 40621228
4-bromo-N-ethyl-3-(trifluoromethyl)aniline
CID 43228571
4-bromo-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline
CID 58668769
4-bromo-N-tert-butyl-3-(trifluoromethyl)aniline
CID 58745589

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3-(trifluoromethyl)aniline (CID 112589166) is 4-bromo-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3-(trifluoromethyl)aniline is CC(C)(C)OCCNc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 4-bromo-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3-(trifluoromethyl)aniline?
The InChIKey is VGSLFWFBZFYKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3NO/c1-12(2,3)19-7-6-18-9-4-5-11(14)10(8-9)13(15,16)17/h4-5,8,18H,6-7H2,1-3H3.
What are the key properties of 4-bromo-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3-(trifluoromethyl)aniline?
4-bromo-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3-(trifluoromethyl)aniline has a molecular weight of 340.18 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 112589166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).