4-[1-(3,5-dichloro-4-fluoroanilino)ethyl]benzene-1,3-diol

C14H12Cl2FNO2 — CID 107572336

IUPAC4-[1-(3,5-dichloro-4-fluoroanilino)ethyl]benzene-1,3-diol
SMILESCC(Nc1cc(Cl)c(F)c(Cl)c1)c1ccc(O)cc1O
InChIInChI=1S/C14H12Cl2FNO2/c1-7(10-3-2-9(19)6-13(10)20)18-8-4-11(15)14(17)12(16)5-8/h2-7,18-20H,1H3
InChIKeyTURMZVPVTWSKEJ-UHFFFAOYSA-N
MW316.16 g/mol
LogP4.72
Rot. Bonds3

About 4-[1-(3,5-dichloro-4-fluoroanilino)ethyl]benzene-1,3-diol

4-[1-(3,5-dichloro-4-fluoroanilino)ethyl]benzene-1,3-diol (PubChem CID 107572336) has the molecular formula C14H12Cl2FNO2 and a molecular weight of 316.16 g/mol. Its IUPAC name is 4-[1-(3,5-dichloro-4-fluoroanilino)ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[1-(3,5-dichloro-4-fluoroanilino)ethyl]benzene-1,3-diol
PubChem CID107572336
Molecular FormulaC14H12Cl2FNO2
Molecular Weight316.16 g/mol
Exact Mass315.02
IUPAC Name4-[1-(3,5-dichloro-4-fluoroanilino)ethyl]benzene-1,3-diol
SMILESCC(Nc1cc(Cl)c(F)c(Cl)c1)c1ccc(O)cc1O
InChIInChI=1S/C14H12Cl2FNO2/c1-7(10-3-2-9(19)6-13(10)20)18-8-4-11(15)14(17)12(16)5-8/h2-7,18-20H,1H3
InChIKeyTURMZVPVTWSKEJ-UHFFFAOYSA-N
XLogP4.72
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.16
LogP ≤ 54.72
H-Bond Donors ≤ 53
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

4-[1-[3-chloro-4-(dimethylamino)anilino]ethyl]benzene-1,3-diol
CID 60935121
4-[1-(2,3,5,6-tetrafluoroanilino)ethyl]benzene-1,3-diol
CID 107643564
4-(1-anilinoethyl)benzene-1,3-diol
CID 43189993
2-[1-(3,5-dichloro-4-hydroxyanilino)ethyl]benzene-1,4-diol
CID 107679453
4-[1-(3,4-dichloroanilino)ethyl]-3-fluorophenol
CID 107714548
4-[1-(3,5-dichloroanilino)ethyl]-3-fluorophenol
CID 107714542
2-[1-(3,4,5-trifluoroanilino)ethyl]benzene-1,4-diol
CID 62809500
2-[1-(3-chloro-5-fluoroanilino)ethyl]-5-fluorophenol
CID 104584071
4-[1-(2,3,5-trifluoroanilino)ethyl]benzene-1,3-diol
CID 62811107
4-(1-hydrazinylethyl)benzene-1,3-diol
CID 53402211
3,5-dichloro-4-fluoro-N-[1-(2,4,5-trimethylphenyl)ethyl]aniline
CID 107572520
4-[1-(2-chloro-4-fluorophenyl)ethylamino]phenol
CID 43790400

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,5-dichloro-4-fluoroanilino)ethyl]benzene-1,3-diol?
The IUPAC name of 4-[1-(3,5-dichloro-4-fluoroanilino)ethyl]benzene-1,3-diol (CID 107572336) is 4-[1-(3,5-dichloro-4-fluoroanilino)ethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[1-(3,5-dichloro-4-fluoroanilino)ethyl]benzene-1,3-diol?
The canonical SMILES for 4-[1-(3,5-dichloro-4-fluoroanilino)ethyl]benzene-1,3-diol is CC(Nc1cc(Cl)c(F)c(Cl)c1)c1ccc(O)cc1O.
What is the InChIKey of 4-[1-(3,5-dichloro-4-fluoroanilino)ethyl]benzene-1,3-diol?
The InChIKey is TURMZVPVTWSKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2FNO2/c1-7(10-3-2-9(19)6-13(10)20)18-8-4-11(15)14(17)12(16)5-8/h2-7,18-20H,1H3.
What are the key properties of 4-[1-(3,5-dichloro-4-fluoroanilino)ethyl]benzene-1,3-diol?
4-[1-(3,5-dichloro-4-fluoroanilino)ethyl]benzene-1,3-diol has a molecular weight of 316.16 g/mol, XLogP of 4.72, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,5-dichloro-4-fluoroanilino)ethyl]benzene-1,3-diol is sourced from PubChem (CID 107572336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).