2-[1-(2-chloro-5-fluoroanilino)ethyl]benzene-1,3-diol

C14H13ClFNO2 — CID 107711364

IUPAC2-[1-(2-chloro-5-fluoroanilino)ethyl]benzene-1,3-diol
SMILESCC(Nc1cc(F)ccc1Cl)c1c(O)cccc1O
InChIInChI=1S/C14H13ClFNO2/c1-8(14-12(18)3-2-4-13(14)19)17-11-7-9(16)5-6-10(11)15/h2-8,17-19H,1H3
InChIKeyXVHGQXHKXULLLX-UHFFFAOYSA-N
MW281.71 g/mol
LogP4.06
Rot. Bonds3

About 2-[1-(2-chloro-5-fluoroanilino)ethyl]benzene-1,3-diol

2-[1-(2-chloro-5-fluoroanilino)ethyl]benzene-1,3-diol (PubChem CID 107711364) has the molecular formula C14H13ClFNO2 and a molecular weight of 281.71 g/mol. Its IUPAC name is 2-[1-(2-chloro-5-fluoroanilino)ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[1-(2-chloro-5-fluoroanilino)ethyl]benzene-1,3-diol
PubChem CID107711364
Molecular FormulaC14H13ClFNO2
Molecular Weight281.71 g/mol
Exact Mass281.06
IUPAC Name2-[1-(2-chloro-5-fluoroanilino)ethyl]benzene-1,3-diol
SMILESCC(Nc1cc(F)ccc1Cl)c1c(O)cccc1O
InChIInChI=1S/C14H13ClFNO2/c1-8(14-12(18)3-2-4-13(14)19)17-11-7-9(16)5-6-10(11)15/h2-8,17-19H,1H3
InChIKeyXVHGQXHKXULLLX-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'}

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Related Compounds

2-chloro-N-[1-(3,4-dichlorophenyl)ethyl]-5-fluoroaniline
CID 107527068
2-[1-(2-ethoxy-4-fluoroanilino)ethyl]benzene-1,3-diol
CID 107710696
2-[1-(4-bromo-2-chloroanilino)ethyl]benzene-1,3-diol
CID 107710545
2-[1-(4-chloro-2-methoxy-5-methylanilino)ethyl]benzene-1,3-diol
CID 107710317
2-[1-(2,4,6-trifluoroanilino)ethyl]benzene-1,3-diol
CID 107711042
2-[1-(2,4,6-trichloroanilino)ethyl]benzene-1,3-diol
CID 107710532
2-(2-chloro-5-fluoroanilino)-N-methylpropanamide
CID 107528161
2-chloro-5-fluoro-N-pentan-2-ylaniline
CID 107527281
2-[1-(2,5-dichloro-4-methylanilino)ethyl]-5-fluorophenol
CID 104726068
2-chloro-N-[1-(2,6-difluorophenyl)ethyl]aniline
CID 43111468
2-chloro-N-[1-(4-ethoxyphenyl)ethyl]-5-fluoroaniline
CID 107527481
2-chloro-5-fluoro-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline
CID 107527119

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chloro-5-fluoroanilino)ethyl]benzene-1,3-diol?
The IUPAC name of 2-[1-(2-chloro-5-fluoroanilino)ethyl]benzene-1,3-diol (CID 107711364) is 2-[1-(2-chloro-5-fluoroanilino)ethyl]benzene-1,3-diol.
What is the SMILES notation for 2-[1-(2-chloro-5-fluoroanilino)ethyl]benzene-1,3-diol?
The canonical SMILES for 2-[1-(2-chloro-5-fluoroanilino)ethyl]benzene-1,3-diol is CC(Nc1cc(F)ccc1Cl)c1c(O)cccc1O.
What is the InChIKey of 2-[1-(2-chloro-5-fluoroanilino)ethyl]benzene-1,3-diol?
The InChIKey is XVHGQXHKXULLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNO2/c1-8(14-12(18)3-2-4-13(14)19)17-11-7-9(16)5-6-10(11)15/h2-8,17-19H,1H3.
What are the key properties of 2-[1-(2-chloro-5-fluoroanilino)ethyl]benzene-1,3-diol?
2-[1-(2-chloro-5-fluoroanilino)ethyl]benzene-1,3-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-(2-chloro-5-fluoroanilino)ethyl]benzene-1,3-diol is sourced from PubChem (CID 107711364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).