4-[1-[[(1R)-1-(2-fluorophenyl)ethyl]amino]ethyl]benzene-1,3-diol

C16H18FNO2 — CID 81379941

IUPAC4-[1-[[(1R)-1-(2-fluorophenyl)ethyl]amino]ethyl]benzene-1,3-diol
SMILESCC(N[C@H](C)c1ccccc1F)c1ccc(O)cc1O
InChIInChI=1S/C16H18FNO2/c1-10(13-5-3-4-6-15(13)17)18-11(2)14-8-7-12(19)9-16(14)20/h3-11,18-20H,1-2H3/t10-,11?/m1/s1
InChIKeyCOGKPJMSEJYEFB-NFJWQWPMSA-N
MW275.32 g/mol
LogP3.65
Rot. Bonds4

About 4-[1-[[(1R)-1-(2-fluorophenyl)ethyl]amino]ethyl]benzene-1,3-diol

4-[1-[[(1R)-1-(2-fluorophenyl)ethyl]amino]ethyl]benzene-1,3-diol (PubChem CID 81379941) has the molecular formula C16H18FNO2 and a molecular weight of 275.32 g/mol. Its IUPAC name is 4-[1-[[(1R)-1-(2-fluorophenyl)ethyl]amino]ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[1-[[(1R)-1-(2-fluorophenyl)ethyl]amino]ethyl]benzene-1,3-diol
PubChem CID81379941
Molecular FormulaC16H18FNO2
Molecular Weight275.32 g/mol
Exact Mass275.13
IUPAC Name4-[1-[[(1R)-1-(2-fluorophenyl)ethyl]amino]ethyl]benzene-1,3-diol
SMILESCC(N[C@H](C)c1ccccc1F)c1ccc(O)cc1O
InChIInChI=1S/C16H18FNO2/c1-10(13-5-3-4-6-15(13)17)18-11(2)14-8-7-12(19)9-16(14)20/h3-11,18-20H,1-2H3/t10-,11?/m1/s1
InChIKeyCOGKPJMSEJYEFB-NFJWQWPMSA-N
XLogP3.65
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 53.65
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

4-[1-[1-(2-methoxyphenyl)ethylamino]ethyl]benzene-1,3-diol
CID 43202083
4-[1-[[(1S)-1-(2-bromophenyl)ethyl]amino]ethyl]-3-fluorophenol
CID 107715306
3-fluoro-4-[1-[1-(3-fluoro-4-methylphenyl)ethylamino]ethyl]phenol
CID 107715262
4-[1-(1-thiophen-2-ylethylamino)ethyl]benzene-1,3-diol
CID 43206010
4-[1-[[(1S)-1-(furan-2-yl)ethyl]amino]ethyl]benzene-1,3-diol
CID 81403637
4-[1-(2,3,5,6-tetrafluoroanilino)ethyl]benzene-1,3-diol
CID 107643564
(1S)-N-[1-(2-fluorophenyl)ethyl]-1-(2-methylphenyl)ethanamine
CID 81375681
N-[1-(2,6-difluorophenyl)ethyl]-1-(2-fluorophenyl)ethanamine
CID 60923909
3-fluoro-4-[1-(1-pyridin-2-ylethylamino)ethyl]phenol
CID 107714620
4-(1-anilinoethyl)benzene-1,3-diol
CID 43189993
5-fluoro-2-[1-(1-phenylethylamino)ethyl]phenol
CID 55148602
3-fluoro-4-[1-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl]phenol
CID 107715315

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[(1R)-1-(2-fluorophenyl)ethyl]amino]ethyl]benzene-1,3-diol?
The IUPAC name of 4-[1-[[(1R)-1-(2-fluorophenyl)ethyl]amino]ethyl]benzene-1,3-diol (CID 81379941) is 4-[1-[[(1R)-1-(2-fluorophenyl)ethyl]amino]ethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[1-[[(1R)-1-(2-fluorophenyl)ethyl]amino]ethyl]benzene-1,3-diol?
The canonical SMILES for 4-[1-[[(1R)-1-(2-fluorophenyl)ethyl]amino]ethyl]benzene-1,3-diol is CC(N[C@H](C)c1ccccc1F)c1ccc(O)cc1O.
What is the InChIKey of 4-[1-[[(1R)-1-(2-fluorophenyl)ethyl]amino]ethyl]benzene-1,3-diol?
The InChIKey is COGKPJMSEJYEFB-NFJWQWPMSA-N. The full InChI is InChI=1S/C16H18FNO2/c1-10(13-5-3-4-6-15(13)17)18-11(2)14-8-7-12(19)9-16(14)20/h3-11,18-20H,1-2H3/t10-,11?/m1/s1.
What are the key properties of 4-[1-[[(1R)-1-(2-fluorophenyl)ethyl]amino]ethyl]benzene-1,3-diol?
4-[1-[[(1R)-1-(2-fluorophenyl)ethyl]amino]ethyl]benzene-1,3-diol has a molecular weight of 275.32 g/mol, XLogP of 3.65, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[(1R)-1-(2-fluorophenyl)ethyl]amino]ethyl]benzene-1,3-diol is sourced from PubChem (CID 81379941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).