4-[4-bromo-2-(trifluoromethyl)phenoxy]aniline

C13H9BrF3NO — CID 65483620

IUPAC4-[4-bromo-2-(trifluoromethyl)phenoxy]aniline
SMILESNc1ccc(Oc2ccc(Br)cc2C(F)(F)F)cc1
InChIInChI=1S/C13H9BrF3NO/c14-8-1-6-12(11(7-8)13(15,16)17)19-10-4-2-9(18)3-5-10/h1-7H,18H2
InChIKeySNCWQCVLTKEMJM-UHFFFAOYSA-N
MW332.12 g/mol
LogP4.84
Rot. Bonds2

About 4-[4-bromo-2-(trifluoromethyl)phenoxy]aniline

4-[4-bromo-2-(trifluoromethyl)phenoxy]aniline (PubChem CID 65483620) has the molecular formula C13H9BrF3NO and a molecular weight of 332.12 g/mol. Its IUPAC name is 4-[4-bromo-2-(trifluoromethyl)phenoxy]aniline.

Molecular Properties

Compound Name4-[4-bromo-2-(trifluoromethyl)phenoxy]aniline
PubChem CID65483620
Molecular FormulaC13H9BrF3NO
Molecular Weight332.12 g/mol
Exact Mass330.98
IUPAC Name4-[4-bromo-2-(trifluoromethyl)phenoxy]aniline
SMILESNc1ccc(Oc2ccc(Br)cc2C(F)(F)F)cc1
InChIInChI=1S/C13H9BrF3NO/c14-8-1-6-12(11(7-8)13(15,16)17)19-10-4-2-9(18)3-5-10/h1-7H,18H2
InChIKeySNCWQCVLTKEMJM-UHFFFAOYSA-N
XLogP4.84
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.12
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)aniline
CID 19805070
4-bromo-1-(5-bromo-2-fluorophenoxy)-2-(trifluoromethyl)benzene
CID 114673155
4-[4-amino-2-(trifluoromethyl)phenoxy]-3-(trifluoromethyl)aniline;hydrochloride
CID 22906581
4-[4-(4-aminophenoxy)-2,3-bis(trifluoromethyl)phenoxy]aniline
CID 141170037
4-bromo-1-(5-bromo-2-methylphenoxy)-2-(trifluoromethyl)benzene
CID 107284389
4-bromo-1-[[4-bromo-2-(trifluoromethyl)phenoxy]methoxy]-2-(trifluoromethyl)benzene
CID 166607724
4-(4-bromo-2-ethylphenoxy)aniline
CID 22688224
bis[4-[3,5-bis[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]phenyl]methanone
CID 141458746
[4-[5-bromo-2-(trifluoromethyl)phenoxy]phenyl]methanamine
CID 107289528
4-(4-cyclohexylphenoxy)-3-(trifluoromethyl)aniline
CID 671283
4-bromo-2-(1,1,2,2-tetrafluoroethyl)-1-[4-(trifluoromethoxy)phenoxy]benzene
CID 171814223
4-[4-[4-amino-2,6-bis(trifluoromethyl)phenoxy]-3-(trifluoromethyl)phenoxy]-3,5-bis(trifluoromethyl)aniline
CID 18691975

Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-2-(trifluoromethyl)phenoxy]aniline?
The IUPAC name of 4-[4-bromo-2-(trifluoromethyl)phenoxy]aniline (CID 65483620) is 4-[4-bromo-2-(trifluoromethyl)phenoxy]aniline.
What is the SMILES notation for 4-[4-bromo-2-(trifluoromethyl)phenoxy]aniline?
The canonical SMILES for 4-[4-bromo-2-(trifluoromethyl)phenoxy]aniline is Nc1ccc(Oc2ccc(Br)cc2C(F)(F)F)cc1.
What is the InChIKey of 4-[4-bromo-2-(trifluoromethyl)phenoxy]aniline?
The InChIKey is SNCWQCVLTKEMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3NO/c14-8-1-6-12(11(7-8)13(15,16)17)19-10-4-2-9(18)3-5-10/h1-7H,18H2.
What are the key properties of 4-[4-bromo-2-(trifluoromethyl)phenoxy]aniline?
4-[4-bromo-2-(trifluoromethyl)phenoxy]aniline has a molecular weight of 332.12 g/mol, XLogP of 4.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-2-(trifluoromethyl)phenoxy]aniline is sourced from PubChem (CID 65483620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).