4-bromo-3-(trifluoromethoxy)aniline

C7H5BrF3NO — CID 14129198

IUPAC4-bromo-3-(trifluoromethoxy)aniline
SMILESNc1ccc(Br)c(OC(F)(F)F)c1
InChIInChI=1S/C7H5BrF3NO/c8-5-2-1-4(12)3-6(5)13-7(9,10)11/h1-3H,12H2
InChIKeyLFTJNGSZCSGBFU-UHFFFAOYSA-N
MW256.02 g/mol
LogP2.93
Rot. Bonds1

About 4-bromo-3-(trifluoromethoxy)aniline

4-bromo-3-(trifluoromethoxy)aniline (PubChem CID 14129198) has the molecular formula C7H5BrF3NO and a molecular weight of 256.02 g/mol. Its IUPAC name is 4-bromo-3-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name4-bromo-3-(trifluoromethoxy)aniline
PubChem CID14129198
Molecular FormulaC7H5BrF3NO
Molecular Weight256.02 g/mol
Exact Mass254.95
IUPAC Name4-bromo-3-(trifluoromethoxy)aniline
SMILESNc1ccc(Br)c(OC(F)(F)F)c1
InChIInChI=1S/C7H5BrF3NO/c8-5-2-1-4(12)3-6(5)13-7(9,10)11/h1-3H,12H2
InChIKeyLFTJNGSZCSGBFU-UHFFFAOYSA-N
XLogP2.93
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.02
LogP ≤ 52.93
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-5-(trifluoromethoxy)benzene-1,2-diamine
CID 26985379
4-[4-amino-2-(trifluoromethoxy)phenyl]-3-(trifluoromethoxy)aniline;hydrochloride
CID 176908298
3,4-dibromo-5-(trifluoromethoxy)aniline
CID 121228147
4-bromo-3-(2,2,2-trifluoroethoxy)aniline
CID 99770357
4-bromo-3-(trifluoromethoxy)benzaldehyde
CID 23497475
[4-amino-2-(trifluoromethoxy)phenyl]methanol
CID 118822833
1-bromo-4-methylsulfanyl-2-(trifluoromethoxy)benzene
CID 170998648
4-bromo-3-methoxyaniline;iron
CID 158491783
4-[5-[4-amino-2-(trifluoromethoxy)phenyl]naphthalen-1-yl]-3-(trifluoromethoxy)aniline
CID 146374167
4-prop-2-enoxy-3-(trifluoromethoxy)aniline
CID 68685743
5-amino-2-bromo-3-(trifluoromethoxy)benzaldehyde
CID 131287439
3-bromo-5-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)aniline
CID 134625553

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(trifluoromethoxy)aniline?
The IUPAC name of 4-bromo-3-(trifluoromethoxy)aniline (CID 14129198) is 4-bromo-3-(trifluoromethoxy)aniline.
What is the SMILES notation for 4-bromo-3-(trifluoromethoxy)aniline?
The canonical SMILES for 4-bromo-3-(trifluoromethoxy)aniline is Nc1ccc(Br)c(OC(F)(F)F)c1.
What is the InChIKey of 4-bromo-3-(trifluoromethoxy)aniline?
The InChIKey is LFTJNGSZCSGBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrF3NO/c8-5-2-1-4(12)3-6(5)13-7(9,10)11/h1-3H,12H2.
What are the key properties of 4-bromo-3-(trifluoromethoxy)aniline?
4-bromo-3-(trifluoromethoxy)aniline has a molecular weight of 256.02 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(trifluoromethoxy)aniline is sourced from PubChem (CID 14129198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).