4-[(2S)-3-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropoxy]-2-fluorophenol

C17H18Cl2FNO3 — CID 67249841

IUPAC4-[(2S)-3-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropoxy]-2-fluorophenol
SMILESOc1ccc(OC[C@@H](O)CNCCc2ccc(Cl)c(Cl)c2)cc1F
InChIInChI=1S/C17H18Cl2FNO3/c18-14-3-1-11(7-15(14)19)5-6-21-9-12(22)10-24-13-2-4-17(23)16(20)8-13/h1-4,7-8,12,21-23H,5-6,9-10H2/t12-/m0/s1
InChIKeyRADRGHONZLROLA-LBPRGKRZSA-N
MW374.24 g/mol
LogP3.41
Rot. Bonds8

About 4-[(2S)-3-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropoxy]-2-fluorophenol

4-[(2S)-3-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropoxy]-2-fluorophenol (PubChem CID 67249841) has the molecular formula C17H18Cl2FNO3 and a molecular weight of 374.24 g/mol. Its IUPAC name is 4-[(2S)-3-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropoxy]-2-fluorophenol.

Molecular Properties

Compound Name4-[(2S)-3-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropoxy]-2-fluorophenol
PubChem CID67249841
Molecular FormulaC17H18Cl2FNO3
Molecular Weight374.24 g/mol
Exact Mass373.06
IUPAC Name4-[(2S)-3-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropoxy]-2-fluorophenol
SMILESOc1ccc(OC[C@@H](O)CNCCc2ccc(Cl)c(Cl)c2)cc1F
InChIInChI=1S/C17H18Cl2FNO3/c18-14-3-1-11(7-15(14)19)5-6-21-9-12(22)10-24-13-2-4-17(23)16(20)8-13/h1-4,7-8,12,21-23H,5-6,9-10H2/t12-/m0/s1
InChIKeyRADRGHONZLROLA-LBPRGKRZSA-N
XLogP3.41
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.24
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-aminopropylamino)-3-(3,4-dichlorophenoxy)propan-2-ol
CID 62275385
2,2,2-trichloro-N-[4-[(2S)-3-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]acetamide
CID 25107496
(2S)-1-(4-chlorophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol
CID 2293457
3-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]propanamide
CID 54938962
1-(3,4-dichlorophenoxy)-3-(2,2,3,3-tetrafluoropropylamino)propan-2-ol
CID 106291336
N-[2-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl]acetamide
CID 60632295
2-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl carbamate
CID 83209571
(2S)-1-(3,4-dichlorophenoxy)-3-[2-[(5-propylpyrimidin-2-yl)amino]ethylamino]propan-2-ol
CID 7176696
2-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]acetamide
CID 60900938
(2R)-1-[4-[(2R)-2-hydroxy-3-(2-phenylethylamino)propoxy]phenoxy]-3-(2-phenylethylamino)propan-2-ol
CID 41066855
3-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]-2-hydroxypropanamide
CID 106174321
1-(3,4-dichlorophenoxy)-3-(3-methylbut-2-enylamino)propan-2-ol
CID 106188238

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropoxy]-2-fluorophenol?
The IUPAC name of 4-[(2S)-3-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropoxy]-2-fluorophenol (CID 67249841) is 4-[(2S)-3-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropoxy]-2-fluorophenol.
What is the SMILES notation for 4-[(2S)-3-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropoxy]-2-fluorophenol?
The canonical SMILES for 4-[(2S)-3-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropoxy]-2-fluorophenol is Oc1ccc(OC[C@@H](O)CNCCc2ccc(Cl)c(Cl)c2)cc1F.
What is the InChIKey of 4-[(2S)-3-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropoxy]-2-fluorophenol?
The InChIKey is RADRGHONZLROLA-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18Cl2FNO3/c18-14-3-1-11(7-15(14)19)5-6-21-9-12(22)10-24-13-2-4-17(23)16(20)8-13/h1-4,7-8,12,21-23H,5-6,9-10H2/t12-/m0/s1.
What are the key properties of 4-[(2S)-3-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropoxy]-2-fluorophenol?
4-[(2S)-3-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropoxy]-2-fluorophenol has a molecular weight of 374.24 g/mol, XLogP of 3.41, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropoxy]-2-fluorophenol is sourced from PubChem (CID 67249841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).