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

C14H11ClF3NO2 — CID 43245798

IUPAC4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]benzene-1,3-diol
SMILESOc1ccc(CNc2ccc(Cl)c(C(F)(F)F)c2)c(O)c1
InChIInChI=1S/C14H11ClF3NO2/c15-12-4-2-9(5-11(12)14(16,17)18)19-7-8-1-3-10(20)6-13(8)21/h1-6,19-21H,7H2
InChIKeyRYNPXFKHXWLEBE-UHFFFAOYSA-N
MW317.69 g/mol
LogP4.38
Rot. Bonds3

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

4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]benzene-1,3-diol (PubChem CID 43245798) has the molecular formula C14H11ClF3NO2 and a molecular weight of 317.69 g/mol. Its IUPAC name is 4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]benzene-1,3-diol
PubChem CID43245798
Molecular FormulaC14H11ClF3NO2
Molecular Weight317.69 g/mol
Exact Mass317.04
IUPAC Name4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]benzene-1,3-diol
SMILESOc1ccc(CNc2ccc(Cl)c(C(F)(F)F)c2)c(O)c1
InChIInChI=1S/C14H11ClF3NO2/c15-12-4-2-9(5-11(12)14(16,17)18)19-7-8-1-3-10(20)6-13(8)21/h1-6,19-21H,7H2
InChIKeyRYNPXFKHXWLEBE-UHFFFAOYSA-N
XLogP4.38
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.69
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)aniline
CID 114841520
4-[(4-chloro-3-fluoroanilino)methyl]benzene-1,3-diol
CID 43721464
2-chloro-6-[[4-chloro-3-(trifluoromethyl)anilino]methyl]phenol
CID 115951042
4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-2-fluorophenol
CID 107685350
4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-(trifluoromethyl)aniline
CID 63423206
4-chloro-N-[(2-ethylphenyl)methyl]-3-(trifluoromethyl)aniline
CID 63423431
2-chloro-5-[(2,4-dihydroxyphenyl)methylamino]benzamide
CID 43713579
4-chloro-N-[(2,3-dichlorophenyl)methyl]-3-(trifluoromethyl)aniline
CID 43245776
N-[(5-bromo-2-fluorophenyl)methyl]-4-chloro-3-(trifluoromethyl)aniline
CID 43245814
2-chloro-4-[(2,4-dihydroxyphenyl)methylamino]benzonitrile
CID 43168403
4-[(2,6-dichloro-4-fluoroanilino)methyl]benzene-1,3-diol
CID 83077129
4-[(4-fluoro-3-methylanilino)methyl]benzene-1,3-diol
CID 55119119

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]benzene-1,3-diol?
The IUPAC name of 4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]benzene-1,3-diol (CID 43245798) is 4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]benzene-1,3-diol?
The canonical SMILES for 4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]benzene-1,3-diol is Oc1ccc(CNc2ccc(Cl)c(C(F)(F)F)c2)c(O)c1.
What is the InChIKey of 4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]benzene-1,3-diol?
The InChIKey is RYNPXFKHXWLEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3NO2/c15-12-4-2-9(5-11(12)14(16,17)18)19-7-8-1-3-10(20)6-13(8)21/h1-6,19-21H,7H2.
What are the key properties of 4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]benzene-1,3-diol?
4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]benzene-1,3-diol has a molecular weight of 317.69 g/mol, XLogP of 4.38, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]benzene-1,3-diol is sourced from PubChem (CID 43245798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).