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

C14H12F3NO3 — CID 61318857

IUPAC3-[[4-(trifluoromethoxy)anilino]methyl]benzene-1,2-diol
SMILESOc1cccc(CNc2ccc(OC(F)(F)F)cc2)c1O
InChIInChI=1S/C14H12F3NO3/c15-14(16,17)21-11-6-4-10(5-7-11)18-8-9-2-1-3-12(19)13(9)20/h1-7,18-20H,8H2
InChIKeyWHHDLKKAIQNRMR-UHFFFAOYSA-N
MW299.25 g/mol
LogP3.61
Rot. Bonds4

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

3-[[4-(trifluoromethoxy)anilino]methyl]benzene-1,2-diol (PubChem CID 61318857) has the molecular formula C14H12F3NO3 and a molecular weight of 299.25 g/mol. Its IUPAC name is 3-[[4-(trifluoromethoxy)anilino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[[4-(trifluoromethoxy)anilino]methyl]benzene-1,2-diol
PubChem CID61318857
Molecular FormulaC14H12F3NO3
Molecular Weight299.25 g/mol
Exact Mass299.08
IUPAC Name3-[[4-(trifluoromethoxy)anilino]methyl]benzene-1,2-diol
SMILESOc1cccc(CNc2ccc(OC(F)(F)F)cc2)c1O
InChIInChI=1S/C14H12F3NO3/c15-14(16,17)21-11-6-4-10(5-7-11)18-8-9-2-1-3-12(19)13(9)20/h1-7,18-20H,8H2
InChIKeyWHHDLKKAIQNRMR-UHFFFAOYSA-N
XLogP3.61
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-[[4-(trifluoromethoxy)anilino]methyl]phenol
CID 115904069
2-ethoxy-6-[[4-(trifluoromethoxy)anilino]methyl]phenol
CID 51047362
4-fluoro-2-[[4-(trifluoromethoxy)anilino]methyl]phenol
CID 103947759
4-bromo-2-[[4-(trifluoromethoxy)anilino]methyl]phenol
CID 3727924
N-[(2,6-dichlorophenyl)methyl]-4-(trifluoromethoxy)aniline
CID 30055205
2-fluoro-6-[[4-(trifluoromethyl)anilino]methyl]phenol
CID 115950943
3-[[4-(trifluoromethoxy)anilino]methyl]thiophene-2-carboxylic acid
CID 103233372
N-[(6-methyl-2-pyridinyl)methyl]-4-(trifluoromethoxy)aniline
CID 79267587
N-[(4-bromo-2-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline
CID 43242984
[5-[[4-(trifluoromethoxy)anilino]methyl]furan-2-yl]methanol
CID 64578774
N-(2,2-dimethylpropyl)-4-(trifluoromethoxy)aniline
CID 20786173
2-[[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 67458560

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(trifluoromethoxy)anilino]methyl]benzene-1,2-diol?
The IUPAC name of 3-[[4-(trifluoromethoxy)anilino]methyl]benzene-1,2-diol (CID 61318857) is 3-[[4-(trifluoromethoxy)anilino]methyl]benzene-1,2-diol.
What is the SMILES notation for 3-[[4-(trifluoromethoxy)anilino]methyl]benzene-1,2-diol?
The canonical SMILES for 3-[[4-(trifluoromethoxy)anilino]methyl]benzene-1,2-diol is Oc1cccc(CNc2ccc(OC(F)(F)F)cc2)c1O.
What is the InChIKey of 3-[[4-(trifluoromethoxy)anilino]methyl]benzene-1,2-diol?
The InChIKey is WHHDLKKAIQNRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO3/c15-14(16,17)21-11-6-4-10(5-7-11)18-8-9-2-1-3-12(19)13(9)20/h1-7,18-20H,8H2.
What are the key properties of 3-[[4-(trifluoromethoxy)anilino]methyl]benzene-1,2-diol?
3-[[4-(trifluoromethoxy)anilino]methyl]benzene-1,2-diol has a molecular weight of 299.25 g/mol, XLogP of 3.61, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(trifluoromethoxy)anilino]methyl]benzene-1,2-diol is sourced from PubChem (CID 61318857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).