2-[1-[1-(2,4-difluorophenyl)ethylamino]ethyl]benzene-1,3-diol

C16H17F2NO2 — CID 107710599

IUPAC2-[1-[1-(2,4-difluorophenyl)ethylamino]ethyl]benzene-1,3-diol
SMILESCC(NC(C)c1c(O)cccc1O)c1ccc(F)cc1F
InChIInChI=1S/C16H17F2NO2/c1-9(12-7-6-11(17)8-13(12)18)19-10(2)16-14(20)4-3-5-15(16)21/h3-10,19-21H,1-2H3
InChIKeyPGDKVTUZRAEPRP-UHFFFAOYSA-N
MW293.31 g/mol
LogP3.79
Rot. Bonds4

About 2-[1-[1-(2,4-difluorophenyl)ethylamino]ethyl]benzene-1,3-diol

2-[1-[1-(2,4-difluorophenyl)ethylamino]ethyl]benzene-1,3-diol (PubChem CID 107710599) has the molecular formula C16H17F2NO2 and a molecular weight of 293.31 g/mol. Its IUPAC name is 2-[1-[1-(2,4-difluorophenyl)ethylamino]ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[1-[1-(2,4-difluorophenyl)ethylamino]ethyl]benzene-1,3-diol
PubChem CID107710599
Molecular FormulaC16H17F2NO2
Molecular Weight293.31 g/mol
Exact Mass293.12
IUPAC Name2-[1-[1-(2,4-difluorophenyl)ethylamino]ethyl]benzene-1,3-diol
SMILESCC(NC(C)c1c(O)cccc1O)c1ccc(F)cc1F
InChIInChI=1S/C16H17F2NO2/c1-9(12-7-6-11(17)8-13(12)18)19-10(2)16-14(20)4-3-5-15(16)21/h3-10,19-21H,1-2H3
InChIKeyPGDKVTUZRAEPRP-UHFFFAOYSA-N
XLogP3.79
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 53.79
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

1-(2,4-difluorophenyl)-N-[1-(2,4-difluorophenyl)ethyl]ethanamine
CID 43680818
1-(2,4-difluorophenyl)-N-[1-(2,5-difluorophenyl)ethyl]ethanamine
CID 43674206
(1R)-N-[1-(2,4-difluorophenyl)ethyl]-1-phenylethanamine
CID 78956119
(1S)-N-[1-(2,4-difluorophenyl)ethyl]-1-(4-fluorophenyl)ethanamine
CID 81347108
1-(2,4-difluorophenyl)-N-[(1R)-1-(furan-2-yl)ethyl]ethanamine
CID 81399961
2-[1-(2,4,6-trifluoroanilino)ethyl]benzene-1,3-diol
CID 107711042
5-fluoro-2-[1-(1-phenylethylamino)ethyl]phenol
CID 55148602
1-(4-bromophenyl)-N-[1-(2,4-difluorophenyl)ethyl]ethanamine
CID 43680812
(2R)-2-[1-(2,4-difluorophenyl)ethylamino]butan-1-ol
CID 103922371
N-[1-(2,4-difluorophenyl)ethyl]-1-(3-fluorophenyl)propan-1-amine
CID 114871218
5-fluoro-2-[1-(1-hydroxypropan-2-ylamino)ethyl]phenol
CID 63066726
N-(dicyclopropylmethyl)-1-(2,4-difluorophenyl)ethanamine
CID 43204151

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(2,4-difluorophenyl)ethylamino]ethyl]benzene-1,3-diol?
The IUPAC name of 2-[1-[1-(2,4-difluorophenyl)ethylamino]ethyl]benzene-1,3-diol (CID 107710599) is 2-[1-[1-(2,4-difluorophenyl)ethylamino]ethyl]benzene-1,3-diol.
What is the SMILES notation for 2-[1-[1-(2,4-difluorophenyl)ethylamino]ethyl]benzene-1,3-diol?
The canonical SMILES for 2-[1-[1-(2,4-difluorophenyl)ethylamino]ethyl]benzene-1,3-diol is CC(NC(C)c1c(O)cccc1O)c1ccc(F)cc1F.
What is the InChIKey of 2-[1-[1-(2,4-difluorophenyl)ethylamino]ethyl]benzene-1,3-diol?
The InChIKey is PGDKVTUZRAEPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NO2/c1-9(12-7-6-11(17)8-13(12)18)19-10(2)16-14(20)4-3-5-15(16)21/h3-10,19-21H,1-2H3.
What are the key properties of 2-[1-[1-(2,4-difluorophenyl)ethylamino]ethyl]benzene-1,3-diol?
2-[1-[1-(2,4-difluorophenyl)ethylamino]ethyl]benzene-1,3-diol has a molecular weight of 293.31 g/mol, XLogP of 3.79, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(2,4-difluorophenyl)ethylamino]ethyl]benzene-1,3-diol is sourced from PubChem (CID 107710599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).