2-[(4-chloro-2,5-dimethoxyanilino)methyl]-6-fluorophenol

C15H15ClFNO3 — CID 115950931

IUPAC2-[(4-chloro-2,5-dimethoxyanilino)methyl]-6-fluorophenol
SMILESCOc1cc(NCc2cccc(F)c2O)c(OC)cc1Cl
InChIInChI=1S/C15H15ClFNO3/c1-20-13-7-12(14(21-2)6-10(13)16)18-8-9-4-3-5-11(17)15(9)19/h3-7,18-19H,8H2,1-2H3
InChIKeyUTKQDHOVCUMMSA-UHFFFAOYSA-N
MW311.74 g/mol
LogP3.81
Rot. Bonds5

About 2-[(4-chloro-2,5-dimethoxyanilino)methyl]-6-fluorophenol

2-[(4-chloro-2,5-dimethoxyanilino)methyl]-6-fluorophenol (PubChem CID 115950931) has the molecular formula C15H15ClFNO3 and a molecular weight of 311.74 g/mol. Its IUPAC name is 2-[(4-chloro-2,5-dimethoxyanilino)methyl]-6-fluorophenol.

Molecular Properties

Compound Name2-[(4-chloro-2,5-dimethoxyanilino)methyl]-6-fluorophenol
PubChem CID115950931
Molecular FormulaC15H15ClFNO3
Molecular Weight311.74 g/mol
Exact Mass311.07
IUPAC Name2-[(4-chloro-2,5-dimethoxyanilino)methyl]-6-fluorophenol
SMILESCOc1cc(NCc2cccc(F)c2O)c(OC)cc1Cl
InChIInChI=1S/C15H15ClFNO3/c1-20-13-7-12(14(21-2)6-10(13)16)18-8-9-4-3-5-11(17)15(9)19/h3-7,18-19H,8H2,1-2H3
InChIKeyUTKQDHOVCUMMSA-UHFFFAOYSA-N
XLogP3.81
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.74
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-2,5-dimethoxyaniline
CID 114487194
3-[(5-chloro-2-methoxyanilino)methyl]benzene-1,2-diol
CID 61319274
2-[(4-chloro-2,5-dimethoxyanilino)methyl]benzonitrile
CID 29277459
2-[(3-chloro-4-ethoxyanilino)methyl]-6-fluorophenol
CID 115951574
2-(4-chloro-2,5-dimethoxyanilino)-N-(2,6-difluorophenyl)acetamide
CID 31054802
2-chloro-6-[(3-fluoro-4-methoxyanilino)methyl]phenol
CID 112553741
4-chloro-N-[(2,3-dimethoxyphenyl)methyl]-2-fluoroaniline
CID 43716521
2-chloro-6-[(5-chloro-2-fluoroanilino)methyl]phenol
CID 112606398
2-[(2,5-dichloro-4-methylanilino)methyl]-6-methoxyphenol
CID 104726382
2-[(2-chloro-5-methylanilino)methyl]-6-methoxyphenol
CID 103880785
3-(4-chloro-2,5-dimethoxyanilino)-N-[2-(2-fluorophenyl)ethyl]propanamide
CID 109024771
2-chloro-6-[(4-chloro-2-fluoroanilino)methyl]phenol
CID 112606494

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2,5-dimethoxyanilino)methyl]-6-fluorophenol?
The IUPAC name of 2-[(4-chloro-2,5-dimethoxyanilino)methyl]-6-fluorophenol (CID 115950931) is 2-[(4-chloro-2,5-dimethoxyanilino)methyl]-6-fluorophenol.
What is the SMILES notation for 2-[(4-chloro-2,5-dimethoxyanilino)methyl]-6-fluorophenol?
The canonical SMILES for 2-[(4-chloro-2,5-dimethoxyanilino)methyl]-6-fluorophenol is COc1cc(NCc2cccc(F)c2O)c(OC)cc1Cl.
What is the InChIKey of 2-[(4-chloro-2,5-dimethoxyanilino)methyl]-6-fluorophenol?
The InChIKey is UTKQDHOVCUMMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFNO3/c1-20-13-7-12(14(21-2)6-10(13)16)18-8-9-4-3-5-11(17)15(9)19/h3-7,18-19H,8H2,1-2H3.
What are the key properties of 2-[(4-chloro-2,5-dimethoxyanilino)methyl]-6-fluorophenol?
2-[(4-chloro-2,5-dimethoxyanilino)methyl]-6-fluorophenol has a molecular weight of 311.74 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2,5-dimethoxyanilino)methyl]-6-fluorophenol is sourced from PubChem (CID 115950931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).