4-[(2,6-dichloro-4-fluoroanilino)methyl]benzene-1,3-diol

C13H10Cl2FNO2 — CID 83077129

IUPAC4-[(2,6-dichloro-4-fluoroanilino)methyl]benzene-1,3-diol
SMILESOc1ccc(CNc2c(Cl)cc(F)cc2Cl)c(O)c1
InChIInChI=1S/C13H10Cl2FNO2/c14-10-3-8(16)4-11(15)13(10)17-6-7-1-2-9(18)5-12(7)19/h1-5,17-19H,6H2
InChIKeyMRHBADFXXRVBQH-UHFFFAOYSA-N
MW302.13 g/mol
LogP4.16
Rot. Bonds3

About 4-[(2,6-dichloro-4-fluoroanilino)methyl]benzene-1,3-diol

4-[(2,6-dichloro-4-fluoroanilino)methyl]benzene-1,3-diol (PubChem CID 83077129) has the molecular formula C13H10Cl2FNO2 and a molecular weight of 302.13 g/mol. Its IUPAC name is 4-[(2,6-dichloro-4-fluoroanilino)methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(2,6-dichloro-4-fluoroanilino)methyl]benzene-1,3-diol
PubChem CID83077129
Molecular FormulaC13H10Cl2FNO2
Molecular Weight302.13 g/mol
Exact Mass301.01
IUPAC Name4-[(2,6-dichloro-4-fluoroanilino)methyl]benzene-1,3-diol
SMILESOc1ccc(CNc2c(Cl)cc(F)cc2Cl)c(O)c1
InChIInChI=1S/C13H10Cl2FNO2/c14-10-3-8(16)4-11(15)13(10)17-6-7-1-2-9(18)5-12(7)19/h1-5,17-19H,6H2
InChIKeyMRHBADFXXRVBQH-UHFFFAOYSA-N
XLogP4.16
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.13
LogP ≤ 54.16
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-[(4-bromo-2,6-dichloroanilino)methyl]benzene-1,3-diol
CID 28993144
2-[(2,6-dichloro-4-fluoroanilino)methyl]-4-fluorophenol
CID 107694554
2-chloro-6-[(2,6-dichloro-4-fluoroanilino)methyl]phenol
CID 112607220
4-[(4-chloro-3-fluoroanilino)methyl]benzene-1,3-diol
CID 43721464
N-[(2-bromophenyl)methyl]-2,6-dichloro-4-fluoroaniline
CID 83076808
5-methoxy-2-[(2,4,6-trichloroanilino)methyl]phenol
CID 63425254
4-[(4-bromo-2,6-difluoroanilino)methyl]benzene-1,3-diol
CID 65468517
2,6-dichloro-4-fluoro-N-(quinolin-4-ylmethyl)aniline
CID 83078319
2-chloro-N-[(2,4-dichlorophenyl)methyl]-4,6-difluoroaniline
CID 83081309
4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]benzene-1,3-diol
CID 43245798
4-[[(2,4-dihydroxyphenyl)methylamino]methyl]benzene-1,3-diol
CID 154092442
4-[(2-hydroxyanilino)methyl]benzene-1,3-diol
CID 21321428

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichloro-4-fluoroanilino)methyl]benzene-1,3-diol?
The IUPAC name of 4-[(2,6-dichloro-4-fluoroanilino)methyl]benzene-1,3-diol (CID 83077129) is 4-[(2,6-dichloro-4-fluoroanilino)methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(2,6-dichloro-4-fluoroanilino)methyl]benzene-1,3-diol?
The canonical SMILES for 4-[(2,6-dichloro-4-fluoroanilino)methyl]benzene-1,3-diol is Oc1ccc(CNc2c(Cl)cc(F)cc2Cl)c(O)c1.
What is the InChIKey of 4-[(2,6-dichloro-4-fluoroanilino)methyl]benzene-1,3-diol?
The InChIKey is MRHBADFXXRVBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2FNO2/c14-10-3-8(16)4-11(15)13(10)17-6-7-1-2-9(18)5-12(7)19/h1-5,17-19H,6H2.
What are the key properties of 4-[(2,6-dichloro-4-fluoroanilino)methyl]benzene-1,3-diol?
4-[(2,6-dichloro-4-fluoroanilino)methyl]benzene-1,3-diol has a molecular weight of 302.13 g/mol, XLogP of 4.16, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichloro-4-fluoroanilino)methyl]benzene-1,3-diol is sourced from PubChem (CID 83077129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).