4-[[3-bromo-4-(trifluoromethoxy)anilino]methyl]phenol

C14H11BrF3NO2 — CID 107336011

IUPAC4-[[3-bromo-4-(trifluoromethoxy)anilino]methyl]phenol
SMILESOc1ccc(CNc2ccc(OC(F)(F)F)c(Br)c2)cc1
InChIInChI=1S/C14H11BrF3NO2/c15-12-7-10(3-6-13(12)21-14(16,17)18)19-8-9-1-4-11(20)5-2-9/h1-7,19-20H,8H2
InChIKeyUTDXPLVLLNIWIC-UHFFFAOYSA-N
MW362.15 g/mol
LogP4.67
Rot. Bonds4

About 4-[[3-bromo-4-(trifluoromethoxy)anilino]methyl]phenol

4-[[3-bromo-4-(trifluoromethoxy)anilino]methyl]phenol (PubChem CID 107336011) has the molecular formula C14H11BrF3NO2 and a molecular weight of 362.15 g/mol. Its IUPAC name is 4-[[3-bromo-4-(trifluoromethoxy)anilino]methyl]phenol.

Molecular Properties

Compound Name4-[[3-bromo-4-(trifluoromethoxy)anilino]methyl]phenol
PubChem CID107336011
Molecular FormulaC14H11BrF3NO2
Molecular Weight362.15 g/mol
Exact Mass360.99
IUPAC Name4-[[3-bromo-4-(trifluoromethoxy)anilino]methyl]phenol
SMILESOc1ccc(CNc2ccc(OC(F)(F)F)c(Br)c2)cc1
InChIInChI=1S/C14H11BrF3NO2/c15-12-7-10(3-6-13(12)21-14(16,17)18)19-8-9-1-4-11(20)5-2-9/h1-7,19-20H,8H2
InChIKeyUTDXPLVLLNIWIC-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': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 4-[[3-bromo-4-(trifluoromethoxy)anilino]methyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-N-[(5-bromothiophen-3-yl)methyl]-4-(trifluoromethoxy)aniline
CID 107335863
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]aniline
CID 107342163
3-bromo-N-(pyridin-3-ylmethyl)-4-(trifluoromethoxy)aniline
CID 107335847
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3-fluoroaniline
CID 107342181
3-bromo-N-[(4,5-dibromofuran-2-yl)methyl]-4-(trifluoromethoxy)aniline
CID 107336097
3-bromo-N-[(3-methyl-1-benzofuran-6-yl)methyl]-4-(trifluoromethoxy)aniline
CID 154225346
5-[3-bromo-4-(trifluoromethoxy)anilino]pentan-1-ol
CID 107336208
3-bromo-N-prop-2-enyl-4-(trifluoromethoxy)aniline
CID 107336373
3-bromo-4-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline
CID 63463129
3-bromo-N-but-3-enyl-4-(trifluoromethoxy)aniline
CID 107336219
3-bromo-N-(pyrimidin-4-ylmethyl)-4-(trifluoromethoxy)aniline
CID 107335870
[3-bromo-4-(trifluoromethoxy)phenyl]hydrazine
CID 118818953

Frequently Asked Questions

What is the IUPAC name of 4-[[3-bromo-4-(trifluoromethoxy)anilino]methyl]phenol?
The IUPAC name of 4-[[3-bromo-4-(trifluoromethoxy)anilino]methyl]phenol (CID 107336011) is 4-[[3-bromo-4-(trifluoromethoxy)anilino]methyl]phenol.
What is the SMILES notation for 4-[[3-bromo-4-(trifluoromethoxy)anilino]methyl]phenol?
The canonical SMILES for 4-[[3-bromo-4-(trifluoromethoxy)anilino]methyl]phenol is Oc1ccc(CNc2ccc(OC(F)(F)F)c(Br)c2)cc1.
What is the InChIKey of 4-[[3-bromo-4-(trifluoromethoxy)anilino]methyl]phenol?
The InChIKey is UTDXPLVLLNIWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF3NO2/c15-12-7-10(3-6-13(12)21-14(16,17)18)19-8-9-1-4-11(20)5-2-9/h1-7,19-20H,8H2.
What are the key properties of 4-[[3-bromo-4-(trifluoromethoxy)anilino]methyl]phenol?
4-[[3-bromo-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-[[3-bromo-4-(trifluoromethoxy)anilino]methyl]phenol is sourced from PubChem (CID 107336011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).