4-bromo-2-(1,1,1-trifluoropropan-2-yloxy)aniline

C9H9BrF3NO — CID 66274535

IUPAC4-bromo-2-(1,1,1-trifluoropropan-2-yloxy)aniline
SMILESCC(Oc1cc(Br)ccc1N)C(F)(F)F
InChIInChI=1S/C9H9BrF3NO/c1-5(9(11,12)13)15-8-4-6(10)2-3-7(8)14/h2-5H,14H2,1H3
InChIKeyWKJKRSHOQAVQIF-UHFFFAOYSA-N
MW284.07 g/mol
LogP3.36
Rot. Bonds2

About 4-bromo-2-(1,1,1-trifluoropropan-2-yloxy)aniline

4-bromo-2-(1,1,1-trifluoropropan-2-yloxy)aniline (PubChem CID 66274535) has the molecular formula C9H9BrF3NO and a molecular weight of 284.07 g/mol. Its IUPAC name is 4-bromo-2-(1,1,1-trifluoropropan-2-yloxy)aniline.

Molecular Properties

Compound Name4-bromo-2-(1,1,1-trifluoropropan-2-yloxy)aniline
PubChem CID66274535
Molecular FormulaC9H9BrF3NO
Molecular Weight284.07 g/mol
Exact Mass282.98
IUPAC Name4-bromo-2-(1,1,1-trifluoropropan-2-yloxy)aniline
SMILESCC(Oc1cc(Br)ccc1N)C(F)(F)F
InChIInChI=1S/C9H9BrF3NO/c1-5(9(11,12)13)15-8-4-6(10)2-3-7(8)14/h2-5H,14H2,1H3
InChIKeyWKJKRSHOQAVQIF-UHFFFAOYSA-N
XLogP3.36
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.07
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-propan-2-yloxyaniline
CID 50998232
1-[4-bromo-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-N-methylethanamine
CID 82976180
4-amino-3-(1,1,1-trifluoropropan-2-yloxy)benzamide
CID 66276054
4-bromo-2-(1-methoxypropan-2-yloxy)aniline
CID 65342707
4-amino-N-methyl-3-(1,1,1-trifluoropropan-2-yloxy)benzamide
CID 66276494
5-iodo-2-(1,1,1-trifluoropropan-2-yloxy)aniline
CID 66277141
N-[1-[5-bromo-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]propan-1-amine
CID 82976250
(3S)-3-(2-amino-5-fluorophenoxy)-2,2-dimethylbutanenitrile
CID 129322807
4-bromo-1-methoxy-2-(1,1,1-trifluoropropan-2-yloxymethyl)benzene
CID 66276996
4-bromo-2-(4-propan-2-ylphenoxy)aniline
CID 65342696
methyl 2-amino-5-(1,1,1-trifluoropropan-2-yloxy)benzoate
CID 66276994
4-bromo-2-(2,5-dibromo-4-methoxyphenoxy)aniline
CID 79415483

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(1,1,1-trifluoropropan-2-yloxy)aniline?
The IUPAC name of 4-bromo-2-(1,1,1-trifluoropropan-2-yloxy)aniline (CID 66274535) is 4-bromo-2-(1,1,1-trifluoropropan-2-yloxy)aniline.
What is the SMILES notation for 4-bromo-2-(1,1,1-trifluoropropan-2-yloxy)aniline?
The canonical SMILES for 4-bromo-2-(1,1,1-trifluoropropan-2-yloxy)aniline is CC(Oc1cc(Br)ccc1N)C(F)(F)F.
What is the InChIKey of 4-bromo-2-(1,1,1-trifluoropropan-2-yloxy)aniline?
The InChIKey is WKJKRSHOQAVQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3NO/c1-5(9(11,12)13)15-8-4-6(10)2-3-7(8)14/h2-5H,14H2,1H3.
What are the key properties of 4-bromo-2-(1,1,1-trifluoropropan-2-yloxy)aniline?
4-bromo-2-(1,1,1-trifluoropropan-2-yloxy)aniline has a molecular weight of 284.07 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(1,1,1-trifluoropropan-2-yloxy)aniline is sourced from PubChem (CID 66274535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).