4-[1-(5-bromo-2-fluoroanilino)ethyl]benzene-1,3-diol

C14H13BrFNO2 — CID 43555382

IUPAC4-[1-(5-bromo-2-fluoroanilino)ethyl]benzene-1,3-diol
SMILESCC(Nc1cc(Br)ccc1F)c1ccc(O)cc1O
InChIInChI=1S/C14H13BrFNO2/c1-8(11-4-3-10(18)7-14(11)19)17-13-6-9(15)2-5-12(13)16/h2-8,17-19H,1H3
InChIKeyRYMPTWPRRZLJCA-UHFFFAOYSA-N
MW326.17 g/mol
LogP4.17
Rot. Bonds3

About 4-[1-(5-bromo-2-fluoroanilino)ethyl]benzene-1,3-diol

4-[1-(5-bromo-2-fluoroanilino)ethyl]benzene-1,3-diol (PubChem CID 43555382) has the molecular formula C14H13BrFNO2 and a molecular weight of 326.17 g/mol. Its IUPAC name is 4-[1-(5-bromo-2-fluoroanilino)ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[1-(5-bromo-2-fluoroanilino)ethyl]benzene-1,3-diol
PubChem CID43555382
Molecular FormulaC14H13BrFNO2
Molecular Weight326.17 g/mol
Exact Mass325.01
IUPAC Name4-[1-(5-bromo-2-fluoroanilino)ethyl]benzene-1,3-diol
SMILESCC(Nc1cc(Br)ccc1F)c1ccc(O)cc1O
InChIInChI=1S/C14H13BrFNO2/c1-8(11-4-3-10(18)7-14(11)19)17-13-6-9(15)2-5-12(13)16/h2-8,17-19H,1H3
InChIKeyRYMPTWPRRZLJCA-UHFFFAOYSA-N
XLogP4.17
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.17
LogP ≤ 54.17
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

5-bromo-N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-fluoroaniline
CID 82963196
4-[1-(2-bromo-5-chloroanilino)ethyl]benzene-1,3-diol
CID 81270634
4-[1-(2,3,5-trifluoroanilino)ethyl]benzene-1,3-diol
CID 62811107
4-[1-(2,3,5,6-tetrafluoroanilino)ethyl]benzene-1,3-diol
CID 107643564
2-[1-(5-chloro-2-fluoroanilino)ethyl]benzene-1,4-diol
CID 43438338
4-[1-(5-chloro-2-methylanilino)ethyl]benzene-1,3-diol
CID 43189464
3-fluoro-4-[1-(2,4,5-trifluoroanilino)ethyl]phenol
CID 107715105
4-[1-(5-bromo-2-fluorophenyl)ethylamino]phenol
CID 82964843
4-[1-(4-fluoro-2-iodoanilino)ethyl]benzene-1,3-diol
CID 79769236
5-bromo-2-fluoro-N-[1-[2-(trifluoromethyl)phenyl]ethyl]aniline
CID 43555398
2-[1-(2,4-dibromoanilino)ethyl]-5-methylphenol
CID 43682995
5-bromo-2-fluoro-N-(1-thiophen-3-ylethyl)aniline
CID 62091558

Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-bromo-2-fluoroanilino)ethyl]benzene-1,3-diol?
The IUPAC name of 4-[1-(5-bromo-2-fluoroanilino)ethyl]benzene-1,3-diol (CID 43555382) is 4-[1-(5-bromo-2-fluoroanilino)ethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[1-(5-bromo-2-fluoroanilino)ethyl]benzene-1,3-diol?
The canonical SMILES for 4-[1-(5-bromo-2-fluoroanilino)ethyl]benzene-1,3-diol is CC(Nc1cc(Br)ccc1F)c1ccc(O)cc1O.
What is the InChIKey of 4-[1-(5-bromo-2-fluoroanilino)ethyl]benzene-1,3-diol?
The InChIKey is RYMPTWPRRZLJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO2/c1-8(11-4-3-10(18)7-14(11)19)17-13-6-9(15)2-5-12(13)16/h2-8,17-19H,1H3.
What are the key properties of 4-[1-(5-bromo-2-fluoroanilino)ethyl]benzene-1,3-diol?
4-[1-(5-bromo-2-fluoroanilino)ethyl]benzene-1,3-diol has a molecular weight of 326.17 g/mol, XLogP of 4.17, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-bromo-2-fluoroanilino)ethyl]benzene-1,3-diol is sourced from PubChem (CID 43555382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).