2-[1-(4-chloro-3-fluoroanilino)ethyl]benzene-1,4-diol

C14H13ClFNO2 — CID 43721515

IUPAC2-[1-(4-chloro-3-fluoroanilino)ethyl]benzene-1,4-diol
SMILESCC(Nc1ccc(Cl)c(F)c1)c1cc(O)ccc1O
InChIInChI=1S/C14H13ClFNO2/c1-8(11-7-10(18)3-5-14(11)19)17-9-2-4-12(15)13(16)6-9/h2-8,17-19H,1H3
InChIKeyHPEFQZQSNSCWRH-UHFFFAOYSA-N
MW281.71 g/mol
LogP4.06
Rot. Bonds3

About 2-[1-(4-chloro-3-fluoroanilino)ethyl]benzene-1,4-diol

2-[1-(4-chloro-3-fluoroanilino)ethyl]benzene-1,4-diol (PubChem CID 43721515) has the molecular formula C14H13ClFNO2 and a molecular weight of 281.71 g/mol. Its IUPAC name is 2-[1-(4-chloro-3-fluoroanilino)ethyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[1-(4-chloro-3-fluoroanilino)ethyl]benzene-1,4-diol
PubChem CID43721515
Molecular FormulaC14H13ClFNO2
Molecular Weight281.71 g/mol
Exact Mass281.06
IUPAC Name2-[1-(4-chloro-3-fluoroanilino)ethyl]benzene-1,4-diol
SMILESCC(Nc1ccc(Cl)c(F)c1)c1cc(O)ccc1O
InChIInChI=1S/C14H13ClFNO2/c1-8(11-7-10(18)3-5-14(11)19)17-9-2-4-12(15)13(16)6-9/h2-8,17-19H,1H3
InChIKeyHPEFQZQSNSCWRH-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'}

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Related Compounds

2-[1-(4-chloroanilino)ethyl]benzene-1,4-diol
CID 43194306
2-[1-(3,4,5-trifluoroanilino)ethyl]benzene-1,4-diol
CID 62809500
2-[1-(4-fluoro-3-methylanilino)ethyl]benzene-1,4-diol
CID 62810903
2-[1-(3,5-dichloro-4-hydroxyanilino)ethyl]benzene-1,4-diol
CID 107679453
4-[1-(3,4-dichloroanilino)ethyl]-3-fluorophenol
CID 107714548
5-[1-(2,5-dihydroxyphenyl)ethylamino]-2-fluorobenzoic acid
CID 43727942
2-[1-(5-chloro-2-fluoroanilino)ethyl]benzene-1,4-diol
CID 43438338
2-[1-(3-chloroanilino)ethyl]benzene-1,4-diol
CID 43194193
2-[1-(4-methylanilino)ethyl]benzene-1,4-diol
CID 43196503
4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]phenol
CID 43790398
2-[1-(2,3,5,6-tetrafluoroanilino)ethyl]benzene-1,4-diol
CID 107644082
2-[1-(4-chloro-3-methoxyanilino)ethyl]-4-fluorophenol
CID 107270535

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chloro-3-fluoroanilino)ethyl]benzene-1,4-diol?
The IUPAC name of 2-[1-(4-chloro-3-fluoroanilino)ethyl]benzene-1,4-diol (CID 43721515) is 2-[1-(4-chloro-3-fluoroanilino)ethyl]benzene-1,4-diol.
What is the SMILES notation for 2-[1-(4-chloro-3-fluoroanilino)ethyl]benzene-1,4-diol?
The canonical SMILES for 2-[1-(4-chloro-3-fluoroanilino)ethyl]benzene-1,4-diol is CC(Nc1ccc(Cl)c(F)c1)c1cc(O)ccc1O.
What is the InChIKey of 2-[1-(4-chloro-3-fluoroanilino)ethyl]benzene-1,4-diol?
The InChIKey is HPEFQZQSNSCWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNO2/c1-8(11-7-10(18)3-5-14(11)19)17-9-2-4-12(15)13(16)6-9/h2-8,17-19H,1H3.
What are the key properties of 2-[1-(4-chloro-3-fluoroanilino)ethyl]benzene-1,4-diol?
2-[1-(4-chloro-3-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-(4-chloro-3-fluoroanilino)ethyl]benzene-1,4-diol is sourced from PubChem (CID 43721515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).