2-[(3,5-dichloro-4-fluoroanilino)methyl]-6-ethoxyphenol

C15H14Cl2FNO2 — CID 107572598

IUPAC2-[(3,5-dichloro-4-fluoroanilino)methyl]-6-ethoxyphenol
SMILESCCOc1cccc(CNc2cc(Cl)c(F)c(Cl)c2)c1O
InChIInChI=1S/C15H14Cl2FNO2/c1-2-21-13-5-3-4-9(15(13)20)8-19-10-6-11(16)14(18)12(17)7-10/h3-7,19-20H,2,8H2,1H3
InChIKeyNQISOYBAQMSRCU-UHFFFAOYSA-N
MW330.19 g/mol
LogP4.85
Rot. Bonds5

About 2-[(3,5-dichloro-4-fluoroanilino)methyl]-6-ethoxyphenol

2-[(3,5-dichloro-4-fluoroanilino)methyl]-6-ethoxyphenol (PubChem CID 107572598) has the molecular formula C15H14Cl2FNO2 and a molecular weight of 330.19 g/mol. Its IUPAC name is 2-[(3,5-dichloro-4-fluoroanilino)methyl]-6-ethoxyphenol.

Molecular Properties

Compound Name2-[(3,5-dichloro-4-fluoroanilino)methyl]-6-ethoxyphenol
PubChem CID107572598
Molecular FormulaC15H14Cl2FNO2
Molecular Weight330.19 g/mol
Exact Mass329.04
IUPAC Name2-[(3,5-dichloro-4-fluoroanilino)methyl]-6-ethoxyphenol
SMILESCCOc1cccc(CNc2cc(Cl)c(F)c(Cl)c2)c1O
InChIInChI=1S/C15H14Cl2FNO2/c1-2-21-13-5-3-4-9(15(13)20)8-19-10-6-11(16)14(18)12(17)7-10/h3-7,19-20H,2,8H2,1H3
InChIKeyNQISOYBAQMSRCU-UHFFFAOYSA-N
XLogP4.85
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3-chloro-4-ethoxyanilino)methyl]-6-fluorophenol
CID 115951574
2-[(3-bromo-5-methylanilino)methyl]-6-ethoxyphenol
CID 104938251
2-ethoxy-6-[(3-iodoanilino)methyl]phenol
CID 28977257
2-[(2-chloro-4-methylanilino)methyl]-6-ethoxyphenol
CID 28967743
2-chloro-4-[(2-ethoxyphenyl)methylamino]phenol
CID 107678736
2-ethoxy-6-[[4-(trifluoromethoxy)anilino]methyl]phenol
CID 51047362
N-[(3-chloro-2-fluorophenyl)methyl]-4-ethoxy-3-fluoroaniline
CID 114487683
2-[(2,6-dibromoanilino)methyl]-6-ethoxyphenol
CID 107597220
2-[(2,2-difluoroethylamino)methyl]-6-ethoxyphenol
CID 115405717
2-ethoxy-6-[[(1-methylpyrazol-4-yl)amino]methyl]phenol
CID 43534946
2-[2-[(3,5-dichloro-4-fluoroanilino)methyl]phenoxy]acetonitrile
CID 107572613
2-[(4-bromo-2,6-dimethylanilino)methyl]-6-ethoxyphenol
CID 60944433

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichloro-4-fluoroanilino)methyl]-6-ethoxyphenol?
The IUPAC name of 2-[(3,5-dichloro-4-fluoroanilino)methyl]-6-ethoxyphenol (CID 107572598) is 2-[(3,5-dichloro-4-fluoroanilino)methyl]-6-ethoxyphenol.
What is the SMILES notation for 2-[(3,5-dichloro-4-fluoroanilino)methyl]-6-ethoxyphenol?
The canonical SMILES for 2-[(3,5-dichloro-4-fluoroanilino)methyl]-6-ethoxyphenol is CCOc1cccc(CNc2cc(Cl)c(F)c(Cl)c2)c1O.
What is the InChIKey of 2-[(3,5-dichloro-4-fluoroanilino)methyl]-6-ethoxyphenol?
The InChIKey is NQISOYBAQMSRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2FNO2/c1-2-21-13-5-3-4-9(15(13)20)8-19-10-6-11(16)14(18)12(17)7-10/h3-7,19-20H,2,8H2,1H3.
What are the key properties of 2-[(3,5-dichloro-4-fluoroanilino)methyl]-6-ethoxyphenol?
2-[(3,5-dichloro-4-fluoroanilino)methyl]-6-ethoxyphenol has a molecular weight of 330.19 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichloro-4-fluoroanilino)methyl]-6-ethoxyphenol is sourced from PubChem (CID 107572598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).