3-bromo-N-(1,1-dimethoxypropan-2-yl)-5-(trifluoromethyl)aniline

C12H15BrF3NO2 — CID 65490001

IUPAC3-bromo-N-(1,1-dimethoxypropan-2-yl)-5-(trifluoromethyl)aniline
SMILESCOC(OC)C(C)Nc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C12H15BrF3NO2/c1-7(11(18-2)19-3)17-10-5-8(12(14,15)16)4-9(13)6-10/h4-7,11,17H,1-3H3
InChIKeyAYGHXTHIIAUTFG-UHFFFAOYSA-N
MW342.16 g/mol
LogP3.89
Rot. Bonds5

About 3-bromo-N-(1,1-dimethoxypropan-2-yl)-5-(trifluoromethyl)aniline

3-bromo-N-(1,1-dimethoxypropan-2-yl)-5-(trifluoromethyl)aniline (PubChem CID 65490001) has the molecular formula C12H15BrF3NO2 and a molecular weight of 342.16 g/mol. Its IUPAC name is 3-bromo-N-(1,1-dimethoxypropan-2-yl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-bromo-N-(1,1-dimethoxypropan-2-yl)-5-(trifluoromethyl)aniline
PubChem CID65490001
Molecular FormulaC12H15BrF3NO2
Molecular Weight342.16 g/mol
Exact Mass341.02
IUPAC Name3-bromo-N-(1,1-dimethoxypropan-2-yl)-5-(trifluoromethyl)aniline
SMILESCOC(OC)C(C)Nc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C12H15BrF3NO2/c1-7(11(18-2)19-3)17-10-5-8(12(14,15)16)4-9(13)6-10/h4-7,11,17H,1-3H3
InChIKeyAYGHXTHIIAUTFG-UHFFFAOYSA-N
XLogP3.89
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.16
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-propan-2-yl-5-(trifluoromethyl)aniline
CID 65491386
3-chloro-N-(1,1-dimethoxypropan-2-yl)-5-(trifluoromethyl)aniline
CID 116699143
3-bromo-N-but-3-en-2-yl-5-(trifluoromethyl)aniline
CID 107907159
methyl 3-[3-bromo-5-(trifluoromethyl)anilino]butanoate
CID 65489041
3-bromo-N-(2-methylpentan-3-yl)-5-(trifluoromethyl)aniline
CID 65489006
3-bromo-N-(1-ethoxypropan-2-yl)-5-(trifluoromethyl)aniline
CID 113493159
3-bromo-N-(1-methylsulfonylpropan-2-yl)-5-(trifluoromethyl)aniline
CID 65490812
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-(3-methylbutoxy)ethyl]-5-(trifluoromethyl)aniline
CID 65490632
N-[3-bromo-5-(trifluoromethyl)phenyl]-2-methoxy-2-methylpropanamide
CID 103708561
methyl 2-[3-bromo-5-(trifluoromethyl)anilino]acetate
CID 65489624

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1,1-dimethoxypropan-2-yl)-5-(trifluoromethyl)aniline?
The IUPAC name of 3-bromo-N-(1,1-dimethoxypropan-2-yl)-5-(trifluoromethyl)aniline (CID 65490001) is 3-bromo-N-(1,1-dimethoxypropan-2-yl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-bromo-N-(1,1-dimethoxypropan-2-yl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-bromo-N-(1,1-dimethoxypropan-2-yl)-5-(trifluoromethyl)aniline is COC(OC)C(C)Nc1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of 3-bromo-N-(1,1-dimethoxypropan-2-yl)-5-(trifluoromethyl)aniline?
The InChIKey is AYGHXTHIIAUTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3NO2/c1-7(11(18-2)19-3)17-10-5-8(12(14,15)16)4-9(13)6-10/h4-7,11,17H,1-3H3.
What are the key properties of 3-bromo-N-(1,1-dimethoxypropan-2-yl)-5-(trifluoromethyl)aniline?
3-bromo-N-(1,1-dimethoxypropan-2-yl)-5-(trifluoromethyl)aniline has a molecular weight of 342.16 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1,1-dimethoxypropan-2-yl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 65490001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).