4-[[4-bromo-3-(trifluoromethyl)anilino]methyl]benzene-1,2-diol

C14H11BrF3NO2 — CID 43680396

IUPAC4-[[4-bromo-3-(trifluoromethyl)anilino]methyl]benzene-1,2-diol
SMILESOc1ccc(CNc2ccc(Br)c(C(F)(F)F)c2)cc1O
InChIInChI=1S/C14H11BrF3NO2/c15-11-3-2-9(6-10(11)14(16,17)18)19-7-8-1-4-12(20)13(21)5-8/h1-6,19-21H,7H2
InChIKeyPMSRJCKLFWLSNK-UHFFFAOYSA-N
MW362.15 g/mol
LogP4.49
Rot. Bonds3

About 4-[[4-bromo-3-(trifluoromethyl)anilino]methyl]benzene-1,2-diol

4-[[4-bromo-3-(trifluoromethyl)anilino]methyl]benzene-1,2-diol (PubChem CID 43680396) has the molecular formula C14H11BrF3NO2 and a molecular weight of 362.15 g/mol. Its IUPAC name is 4-[[4-bromo-3-(trifluoromethyl)anilino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[[4-bromo-3-(trifluoromethyl)anilino]methyl]benzene-1,2-diol
PubChem CID43680396
Molecular FormulaC14H11BrF3NO2
Molecular Weight362.15 g/mol
Exact Mass360.99
IUPAC Name4-[[4-bromo-3-(trifluoromethyl)anilino]methyl]benzene-1,2-diol
SMILESOc1ccc(CNc2ccc(Br)c(C(F)(F)F)c2)cc1O
InChIInChI=1S/C14H11BrF3NO2/c15-11-3-2-9(6-10(11)14(16,17)18)19-7-8-1-4-12(20)13(21)5-8/h1-6,19-21H,7H2
InChIKeyPMSRJCKLFWLSNK-UHFFFAOYSA-N
XLogP4.49
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.15
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]benzene-1,2-diol
CID 61229965
4-bromo-N-[(3,4-difluorophenyl)methyl]-3-(trifluoromethyl)aniline
CID 43230401
4-bromo-N-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)aniline
CID 105403156
4-bromo-N-[(3,5-dichlorophenyl)methyl]-3-(trifluoromethyl)aniline
CID 60789653
2-bromo-4-[[4-(trifluoromethyl)anilino]methyl]phenol
CID 63046192
4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-2-fluorophenol
CID 107685350
4-bromo-3-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]aniline
CID 107619278
4-bromo-N-(3-fluoropropyl)-3-(trifluoromethyl)aniline
CID 81106703
4-[(4-chloro-3-fluoroanilino)methyl]benzene-1,2-diol
CID 43721424
2-bromo-4-[(4-bromo-3-methylanilino)methyl]phenol
CID 60962378
4-[(3-bromo-4-fluoroanilino)methyl]-2-fluorophenol
CID 107686001
4-[(4-bromo-3-methylphenyl)methylamino]-2-fluorophenol
CID 66473251

Frequently Asked Questions

What is the IUPAC name of 4-[[4-bromo-3-(trifluoromethyl)anilino]methyl]benzene-1,2-diol?
The IUPAC name of 4-[[4-bromo-3-(trifluoromethyl)anilino]methyl]benzene-1,2-diol (CID 43680396) is 4-[[4-bromo-3-(trifluoromethyl)anilino]methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[[4-bromo-3-(trifluoromethyl)anilino]methyl]benzene-1,2-diol?
The canonical SMILES for 4-[[4-bromo-3-(trifluoromethyl)anilino]methyl]benzene-1,2-diol is Oc1ccc(CNc2ccc(Br)c(C(F)(F)F)c2)cc1O.
What is the InChIKey of 4-[[4-bromo-3-(trifluoromethyl)anilino]methyl]benzene-1,2-diol?
The InChIKey is PMSRJCKLFWLSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF3NO2/c15-11-3-2-9(6-10(11)14(16,17)18)19-7-8-1-4-12(20)13(21)5-8/h1-6,19-21H,7H2.
What are the key properties of 4-[[4-bromo-3-(trifluoromethyl)anilino]methyl]benzene-1,2-diol?
4-[[4-bromo-3-(trifluoromethyl)anilino]methyl]benzene-1,2-diol has a molecular weight of 362.15 g/mol, XLogP of 4.49, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-bromo-3-(trifluoromethyl)anilino]methyl]benzene-1,2-diol is sourced from PubChem (CID 43680396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).