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

C13H11ClFNO2 — CID 43721464

IUPAC4-[(4-chloro-3-fluoroanilino)methyl]benzene-1,3-diol
SMILESOc1ccc(CNc2ccc(Cl)c(F)c2)c(O)c1
InChIInChI=1S/C13H11ClFNO2/c14-11-4-2-9(5-12(11)15)16-7-8-1-3-10(17)6-13(8)18/h1-6,16-18H,7H2
InChIKeyVYAODSCFDILPGT-UHFFFAOYSA-N
MW267.69 g/mol
LogP3.50
Rot. Bonds3

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

4-[(4-chloro-3-fluoroanilino)methyl]benzene-1,3-diol (PubChem CID 43721464) has the molecular formula C13H11ClFNO2 and a molecular weight of 267.69 g/mol. Its IUPAC name is 4-[(4-chloro-3-fluoroanilino)methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(4-chloro-3-fluoroanilino)methyl]benzene-1,3-diol
PubChem CID43721464
Molecular FormulaC13H11ClFNO2
Molecular Weight267.69 g/mol
Exact Mass267.05
IUPAC Name4-[(4-chloro-3-fluoroanilino)methyl]benzene-1,3-diol
SMILESOc1ccc(CNc2ccc(Cl)c(F)c2)c(O)c1
InChIInChI=1S/C13H11ClFNO2/c14-11-4-2-9(5-12(11)15)16-7-8-1-3-10(17)6-13(8)18/h1-6,16-18H,7H2
InChIKeyVYAODSCFDILPGT-UHFFFAOYSA-N
XLogP3.50
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.69
LogP ≤ 53.50
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

2-[(4-chloro-3-fluoroanilino)methyl]phenol
CID 4913246
4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]benzene-1,3-diol
CID 43245798
2-chloro-5-[(2,4-dihydroxyphenyl)methylamino]benzamide
CID 43713579
4-[(4-fluoro-3-methylanilino)methyl]benzene-1,3-diol
CID 55119119
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-chloro-3-fluoroanilino)methyl]benzene-1,2-diol
CID 43721424
4-[(3-chloro-4-propan-2-yloxyanilino)methyl]benzene-1,3-diol
CID 43727146
N-[5-[(2,4-dihydroxyphenyl)methylamino]-2-fluorophenyl]acetamide
CID 60928497
2-chloro-4-[(4-chloro-3-fluorophenyl)methylamino]phenol
CID 107678415
N-[(2-bromo-5-chlorophenyl)methyl]-4-chloro-3-fluoroaniline
CID 66159137
2-[(3,4-dichloroanilino)methyl]phenol
CID 5078127

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3-fluoroanilino)methyl]benzene-1,3-diol?
The IUPAC name of 4-[(4-chloro-3-fluoroanilino)methyl]benzene-1,3-diol (CID 43721464) is 4-[(4-chloro-3-fluoroanilino)methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(4-chloro-3-fluoroanilino)methyl]benzene-1,3-diol?
The canonical SMILES for 4-[(4-chloro-3-fluoroanilino)methyl]benzene-1,3-diol is Oc1ccc(CNc2ccc(Cl)c(F)c2)c(O)c1.
What is the InChIKey of 4-[(4-chloro-3-fluoroanilino)methyl]benzene-1,3-diol?
The InChIKey is VYAODSCFDILPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFNO2/c14-11-4-2-9(5-12(11)15)16-7-8-1-3-10(17)6-13(8)18/h1-6,16-18H,7H2.
What are the key properties of 4-[(4-chloro-3-fluoroanilino)methyl]benzene-1,3-diol?
4-[(4-chloro-3-fluoroanilino)methyl]benzene-1,3-diol has a molecular weight of 267.69 g/mol, XLogP of 3.50, 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-fluoroanilino)methyl]benzene-1,3-diol is sourced from PubChem (CID 43721464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).