2-[1-(5-chloro-2-fluoroanilino)ethyl]benzene-1,4-diol

C14H13ClFNO2 — CID 43438338

IUPAC2-[1-(5-chloro-2-fluoroanilino)ethyl]benzene-1,4-diol
SMILESCC(Nc1cc(Cl)ccc1F)c1cc(O)ccc1O
InChIInChI=1S/C14H13ClFNO2/c1-8(11-7-10(18)3-5-14(11)19)17-13-6-9(15)2-4-12(13)16/h2-8,17-19H,1H3
InChIKeyMEXLPFQIHHKRAL-UHFFFAOYSA-N
MW281.71 g/mol
LogP4.06
Rot. Bonds3

About 2-[1-(5-chloro-2-fluoroanilino)ethyl]benzene-1,4-diol

2-[1-(5-chloro-2-fluoroanilino)ethyl]benzene-1,4-diol (PubChem CID 43438338) has the molecular formula C14H13ClFNO2 and a molecular weight of 281.71 g/mol. Its IUPAC name is 2-[1-(5-chloro-2-fluoroanilino)ethyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[1-(5-chloro-2-fluoroanilino)ethyl]benzene-1,4-diol
PubChem CID43438338
Molecular FormulaC14H13ClFNO2
Molecular Weight281.71 g/mol
Exact Mass281.06
IUPAC Name2-[1-(5-chloro-2-fluoroanilino)ethyl]benzene-1,4-diol
SMILESCC(Nc1cc(Cl)ccc1F)c1cc(O)ccc1O
InChIInChI=1S/C14H13ClFNO2/c1-8(11-7-10(18)3-5-14(11)19)17-13-6-9(15)2-4-12(13)16/h2-8,17-19H,1H3
InChIKeyMEXLPFQIHHKRAL-UHFFFAOYSA-N
XLogP4.06
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.71
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[1-(5-chloro-2-fluoroanilino)ethyl]benzene-1,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-(2,5-dihydroxyphenyl)ethylamino]-4-fluorobenzamide
CID 43701132
2-[1-(4-chloroanilino)ethyl]benzene-1,4-diol
CID 43194306
4-[1-(5-chloro-2-methylanilino)ethyl]-3-fluorophenol
CID 107714478
2-[1-(4-chloro-2-fluoroanilino)ethyl]phenol
CID 43716635
2-[1-(4-chloro-3-fluoroanilino)ethyl]benzene-1,4-diol
CID 43721515
2-[1-(2,3,5,6-tetrafluoroanilino)ethyl]benzene-1,4-diol
CID 107644082
2-[1-(3-chloroanilino)ethyl]benzene-1,4-diol
CID 43194193
2-[1-(3,4,5-trifluoroanilino)ethyl]benzene-1,4-diol
CID 62809500
2-[1-(4-fluoro-2-methylanilino)ethyl]benzene-1,4-diol
CID 43195958
4-[1-(5-chloro-2-methylanilino)ethyl]benzene-1,3-diol
CID 43189464
2-[1-(4-fluoro-3-methylanilino)ethyl]benzene-1,4-diol
CID 62810903
4-[1-(5-bromo-2-fluoroanilino)ethyl]benzene-1,3-diol
CID 43555382

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-chloro-2-fluoroanilino)ethyl]benzene-1,4-diol?
The IUPAC name of 2-[1-(5-chloro-2-fluoroanilino)ethyl]benzene-1,4-diol (CID 43438338) is 2-[1-(5-chloro-2-fluoroanilino)ethyl]benzene-1,4-diol.
What is the SMILES notation for 2-[1-(5-chloro-2-fluoroanilino)ethyl]benzene-1,4-diol?
The canonical SMILES for 2-[1-(5-chloro-2-fluoroanilino)ethyl]benzene-1,4-diol is CC(Nc1cc(Cl)ccc1F)c1cc(O)ccc1O.
What is the InChIKey of 2-[1-(5-chloro-2-fluoroanilino)ethyl]benzene-1,4-diol?
The InChIKey is MEXLPFQIHHKRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNO2/c1-8(11-7-10(18)3-5-14(11)19)17-13-6-9(15)2-4-12(13)16/h2-8,17-19H,1H3.
What are the key properties of 2-[1-(5-chloro-2-fluoroanilino)ethyl]benzene-1,4-diol?
2-[1-(5-chloro-2-fluoroanilino)ethyl]benzene-1,4-diol has a molecular weight of 281.71 g/mol, XLogP of 4.06, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-chloro-2-fluoroanilino)ethyl]benzene-1,4-diol is sourced from PubChem (CID 43438338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).