4-[(4-chloro-3-fluoroanilino)methyl]benzene-1,2-diol

C13H11ClFNO2 — CID 43721424

IUPAC4-[(4-chloro-3-fluoroanilino)methyl]benzene-1,2-diol
SMILESOc1ccc(CNc2ccc(Cl)c(F)c2)cc1O
InChIInChI=1S/C13H11ClFNO2/c14-10-3-2-9(6-11(10)15)16-7-8-1-4-12(17)13(18)5-8/h1-6,16-18H,7H2
InChIKeyXIFCLAASRIFDQY-UHFFFAOYSA-N
MW267.69 g/mol
LogP3.50
Rot. Bonds3

About 4-[(4-chloro-3-fluoroanilino)methyl]benzene-1,2-diol

4-[(4-chloro-3-fluoroanilino)methyl]benzene-1,2-diol (PubChem CID 43721424) 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-1,2-diol.

Molecular Properties

Compound Name4-[(4-chloro-3-fluoroanilino)methyl]benzene-1,2-diol
PubChem CID43721424
Molecular FormulaC13H11ClFNO2
Molecular Weight267.69 g/mol
Exact Mass267.05
IUPAC Name4-[(4-chloro-3-fluoroanilino)methyl]benzene-1,2-diol
SMILESOc1ccc(CNc2ccc(Cl)c(F)c2)cc1O
InChIInChI=1S/C13H11ClFNO2/c14-10-3-2-9(6-11(10)15)16-7-8-1-4-12(17)13(18)5-8/h1-6,16-18H,7H2
InChIKeyXIFCLAASRIFDQY-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': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-[(4-chloro-3-fluorophenyl)methylamino]phenol
CID 107678415
4-chloro-N-[(3,4-difluorophenyl)methyl]-3-fluoroaniline
CID 43721394
4-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoroaniline
CID 81145480
2-[(4-chloro-3-fluoroanilino)methyl]phenol
CID 4913246
4-chloro-N-[(3-chlorophenyl)methyl]-3-fluoroaniline
CID 43721513
4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]benzene-1,2-diol
CID 61229965
N-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)aniline
CID 107887420
2-chloro-5-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoic acid
CID 107685555
4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-2-fluorophenol
CID 107685350
4-[(4-ethoxy-3-fluoroanilino)methyl]benzene-1,2-diol
CID 115587242
4-[(4-chloro-3-fluoroanilino)methyl]benzene-1,3-diol
CID 43721464
4-chloro-3-fluoro-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 43721327

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3-fluoroanilino)methyl]benzene-1,2-diol?
The IUPAC name of 4-[(4-chloro-3-fluoroanilino)methyl]benzene-1,2-diol (CID 43721424) is 4-[(4-chloro-3-fluoroanilino)methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(4-chloro-3-fluoroanilino)methyl]benzene-1,2-diol?
The canonical SMILES for 4-[(4-chloro-3-fluoroanilino)methyl]benzene-1,2-diol is Oc1ccc(CNc2ccc(Cl)c(F)c2)cc1O.
What is the InChIKey of 4-[(4-chloro-3-fluoroanilino)methyl]benzene-1,2-diol?
The InChIKey is XIFCLAASRIFDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFNO2/c14-10-3-2-9(6-11(10)15)16-7-8-1-4-12(17)13(18)5-8/h1-6,16-18H,7H2.
What are the key properties of 4-[(4-chloro-3-fluoroanilino)methyl]benzene-1,2-diol?
4-[(4-chloro-3-fluoroanilino)methyl]benzene-1,2-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-1,2-diol is sourced from PubChem (CID 43721424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).