4-bromo-2-[[4-(trifluoromethoxy)anilino]methyl]phenol

C14H11BrF3NO2 — CID 3727924

IUPAC4-bromo-2-[[4-(trifluoromethoxy)anilino]methyl]phenol
SMILESOc1ccc(Br)cc1CNc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H11BrF3NO2/c15-10-1-6-13(20)9(7-10)8-19-11-2-4-12(5-3-11)21-14(16,17)18/h1-7,19-20H,8H2
InChIKeyVXWSVYZGYQEVCC-UHFFFAOYSA-N
MW362.15 g/mol
LogP4.67
Rot. Bonds4

About 4-bromo-2-[[4-(trifluoromethoxy)anilino]methyl]phenol

4-bromo-2-[[4-(trifluoromethoxy)anilino]methyl]phenol (PubChem CID 3727924) has the molecular formula C14H11BrF3NO2 and a molecular weight of 362.15 g/mol. Its IUPAC name is 4-bromo-2-[[4-(trifluoromethoxy)anilino]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[4-(trifluoromethoxy)anilino]methyl]phenol
PubChem CID3727924
Molecular FormulaC14H11BrF3NO2
Molecular Weight362.15 g/mol
Exact Mass360.99
IUPAC Name4-bromo-2-[[4-(trifluoromethoxy)anilino]methyl]phenol
SMILESOc1ccc(Br)cc1CNc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H11BrF3NO2/c15-10-1-6-13(20)9(7-10)8-19-11-2-4-12(5-3-11)21-14(16,17)18/h1-7,19-20H,8H2
InChIKeyVXWSVYZGYQEVCC-UHFFFAOYSA-N
XLogP4.67
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.15
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-2-[[4-(trifluoromethoxy)anilino]methyl]phenol
CID 103947759
N-[(4-bromo-2-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline
CID 43242984
3-[[4-(trifluoromethoxy)anilino]methyl]benzene-1,2-diol
CID 61318857
4-[(5-bromo-2-hydroxyphenyl)methylamino]benzoic acid
CID 70545209
4-bromo-2-[(4-phenylmethoxyanilino)methyl]phenol
CID 51047282
N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)aniline
CID 3424882
methyl 5-[(5-bromo-2-hydroxyphenyl)methylamino]-2-fluorobenzoate
CID 107737733
4-bromo-2-[[(2-methylpropan-2-yl)oxyamino]methyl]phenol
CID 107737979
5-bromo-2-[(4-methoxyanilino)methyl]phenol
CID 86023506
2-chloro-6-[[4-(trifluoromethoxy)anilino]methyl]phenol
CID 115904069
N-[(3-bromo-4-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline
CID 28557600
2-ethoxy-6-[[4-(trifluoromethoxy)anilino]methyl]phenol
CID 51047362

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[4-(trifluoromethoxy)anilino]methyl]phenol?
The IUPAC name of 4-bromo-2-[[4-(trifluoromethoxy)anilino]methyl]phenol (CID 3727924) is 4-bromo-2-[[4-(trifluoromethoxy)anilino]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[4-(trifluoromethoxy)anilino]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[4-(trifluoromethoxy)anilino]methyl]phenol is Oc1ccc(Br)cc1CNc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-bromo-2-[[4-(trifluoromethoxy)anilino]methyl]phenol?
The InChIKey is VXWSVYZGYQEVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF3NO2/c15-10-1-6-13(20)9(7-10)8-19-11-2-4-12(5-3-11)21-14(16,17)18/h1-7,19-20H,8H2.
What are the key properties of 4-bromo-2-[[4-(trifluoromethoxy)anilino]methyl]phenol?
4-bromo-2-[[4-(trifluoromethoxy)anilino]methyl]phenol has a molecular weight of 362.15 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[4-(trifluoromethoxy)anilino]methyl]phenol is sourced from PubChem (CID 3727924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).