2-[(2,6-dichloro-4-fluoroanilino)methyl]-4-fluorophenol

C13H9Cl2F2NO — CID 107694554

IUPAC2-[(2,6-dichloro-4-fluoroanilino)methyl]-4-fluorophenol
SMILESOc1ccc(F)cc1CNc1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C13H9Cl2F2NO/c14-10-4-9(17)5-11(15)13(10)18-6-7-3-8(16)1-2-12(7)19/h1-5,18-19H,6H2
InChIKeyMERIKKMDGDPBAN-UHFFFAOYSA-N
MW304.12 g/mol
LogP4.59
Rot. Bonds3

About 2-[(2,6-dichloro-4-fluoroanilino)methyl]-4-fluorophenol

2-[(2,6-dichloro-4-fluoroanilino)methyl]-4-fluorophenol (PubChem CID 107694554) has the molecular formula C13H9Cl2F2NO and a molecular weight of 304.12 g/mol. Its IUPAC name is 2-[(2,6-dichloro-4-fluoroanilino)methyl]-4-fluorophenol.

Molecular Properties

Compound Name2-[(2,6-dichloro-4-fluoroanilino)methyl]-4-fluorophenol
PubChem CID107694554
Molecular FormulaC13H9Cl2F2NO
Molecular Weight304.12 g/mol
Exact Mass303.00
IUPAC Name2-[(2,6-dichloro-4-fluoroanilino)methyl]-4-fluorophenol
SMILESOc1ccc(F)cc1CNc1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C13H9Cl2F2NO/c14-10-4-9(17)5-11(15)13(10)18-6-7-3-8(16)1-2-12(7)19/h1-5,18-19H,6H2
InChIKeyMERIKKMDGDPBAN-UHFFFAOYSA-N
XLogP4.59
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.12
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chloro-6-methylanilino)methyl]-4-fluorophenol
CID 107694475
4-[(2,6-dichloro-4-fluoroanilino)methyl]benzene-1,3-diol
CID 83077129
2-[(2,6-dichloro-4-fluoroanilino)methyl]-4-fluorobenzonitrile
CID 107904696
2-chloro-6-[(2,6-dichloro-4-fluoroanilino)methyl]phenol
CID 112607220
2-[(2-bromo-4-chloroanilino)methyl]-4-fluorophenol
CID 107694491
2,6-dichloro-4-fluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline
CID 104792036
2-bromo-6-chloro-4-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]aniline
CID 107610276
4-chloro-3-[(5-fluoro-2-hydroxyphenyl)methylamino]benzenesulfonamide
CID 107694382
N-[(2-bromophenyl)methyl]-2,6-dichloro-4-fluoroaniline
CID 83076808
2-bromo-6-chloro-N-[(2,4-difluorophenyl)methyl]-4-fluoroaniline
CID 107610595
2-chloro-4-[(2-chloro-4,6-difluoroanilino)methyl]phenol
CID 83081707
2-[[3-chloro-4-(difluoromethoxy)anilino]methyl]-4-fluorophenol
CID 103947763

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichloro-4-fluoroanilino)methyl]-4-fluorophenol?
The IUPAC name of 2-[(2,6-dichloro-4-fluoroanilino)methyl]-4-fluorophenol (CID 107694554) is 2-[(2,6-dichloro-4-fluoroanilino)methyl]-4-fluorophenol.
What is the SMILES notation for 2-[(2,6-dichloro-4-fluoroanilino)methyl]-4-fluorophenol?
The canonical SMILES for 2-[(2,6-dichloro-4-fluoroanilino)methyl]-4-fluorophenol is Oc1ccc(F)cc1CNc1c(Cl)cc(F)cc1Cl.
What is the InChIKey of 2-[(2,6-dichloro-4-fluoroanilino)methyl]-4-fluorophenol?
The InChIKey is MERIKKMDGDPBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2F2NO/c14-10-4-9(17)5-11(15)13(10)18-6-7-3-8(16)1-2-12(7)19/h1-5,18-19H,6H2.
What are the key properties of 2-[(2,6-dichloro-4-fluoroanilino)methyl]-4-fluorophenol?
2-[(2,6-dichloro-4-fluoroanilino)methyl]-4-fluorophenol has a molecular weight of 304.12 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichloro-4-fluoroanilino)methyl]-4-fluorophenol is sourced from PubChem (CID 107694554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).