4-[(3,5-dichloro-4-fluoroanilino)methyl]-2-methoxyphenol

C14H12Cl2FNO2 — CID 107572501

IUPAC4-[(3,5-dichloro-4-fluoroanilino)methyl]-2-methoxyphenol
SMILESCOc1cc(CNc2cc(Cl)c(F)c(Cl)c2)ccc1O
InChIInChI=1S/C14H12Cl2FNO2/c1-20-13-4-8(2-3-12(13)19)7-18-9-5-10(15)14(17)11(16)6-9/h2-6,18-19H,7H2,1H3
InChIKeyRXRZZOMAABKUPJ-UHFFFAOYSA-N
MW316.16 g/mol
LogP4.46
Rot. Bonds4

About 4-[(3,5-dichloro-4-fluoroanilino)methyl]-2-methoxyphenol

4-[(3,5-dichloro-4-fluoroanilino)methyl]-2-methoxyphenol (PubChem CID 107572501) has the molecular formula C14H12Cl2FNO2 and a molecular weight of 316.16 g/mol. Its IUPAC name is 4-[(3,5-dichloro-4-fluoroanilino)methyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[(3,5-dichloro-4-fluoroanilino)methyl]-2-methoxyphenol
PubChem CID107572501
Molecular FormulaC14H12Cl2FNO2
Molecular Weight316.16 g/mol
Exact Mass315.02
IUPAC Name4-[(3,5-dichloro-4-fluoroanilino)methyl]-2-methoxyphenol
SMILESCOc1cc(CNc2cc(Cl)c(F)c(Cl)c2)ccc1O
InChIInChI=1S/C14H12Cl2FNO2/c1-20-13-4-8(2-3-12(13)19)7-18-9-5-10(15)14(17)11(16)6-9/h2-6,18-19H,7H2,1H3
InChIKeyRXRZZOMAABKUPJ-UHFFFAOYSA-N
XLogP4.46
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.16
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-4-[(3,4,5-trifluoroanilino)methyl]phenol
CID 62809836
4-[[(5-fluoro-3-pyridinyl)amino]methyl]-2-methoxyphenol
CID 114254373
4-[(3-hydroxy-4-methoxyanilino)methyl]-2-methoxyphenol
CID 43743646
2-methoxy-4-[(4-methylanilino)methyl]phenol
CID 4093534
4-[(3-chloro-4-hydroxyanilino)methyl]-2,6-dimethoxyphenol
CID 107678634
4-[[4-(dimethylamino)anilino]methyl]-2-methoxyphenol
CID 39371639
3,5-dichloro-N-[(3,5-dimethoxyphenyl)methyl]-4-fluoroaniline
CID 107572862
5-[(3-chloro-4-fluorophenyl)methylamino]-2-methoxyphenol
CID 81145856
3,5-dichloro-4-fluoro-N-[(4-methylphenyl)methyl]aniline
CID 107572672
2-[4-[(4-hydroxy-3-methoxyphenyl)methylamino]phenyl]acetonitrile
CID 43722167
4-[(3-bromo-4-methylanilino)methyl]-2-methoxyphenol
CID 63333437
2-chloro-4-[(4-chloro-3-fluorophenyl)methylamino]phenol
CID 107678415

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dichloro-4-fluoroanilino)methyl]-2-methoxyphenol?
The IUPAC name of 4-[(3,5-dichloro-4-fluoroanilino)methyl]-2-methoxyphenol (CID 107572501) is 4-[(3,5-dichloro-4-fluoroanilino)methyl]-2-methoxyphenol.
What is the SMILES notation for 4-[(3,5-dichloro-4-fluoroanilino)methyl]-2-methoxyphenol?
The canonical SMILES for 4-[(3,5-dichloro-4-fluoroanilino)methyl]-2-methoxyphenol is COc1cc(CNc2cc(Cl)c(F)c(Cl)c2)ccc1O.
What is the InChIKey of 4-[(3,5-dichloro-4-fluoroanilino)methyl]-2-methoxyphenol?
The InChIKey is RXRZZOMAABKUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2FNO2/c1-20-13-4-8(2-3-12(13)19)7-18-9-5-10(15)14(17)11(16)6-9/h2-6,18-19H,7H2,1H3.
What are the key properties of 4-[(3,5-dichloro-4-fluoroanilino)methyl]-2-methoxyphenol?
4-[(3,5-dichloro-4-fluoroanilino)methyl]-2-methoxyphenol has a molecular weight of 316.16 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dichloro-4-fluoroanilino)methyl]-2-methoxyphenol is sourced from PubChem (CID 107572501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).