(2S)-1-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]-3-methoxypropan-2-ol

C12H16Cl2FNO2 — CID 122131753

IUPAC(2S)-1-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]-3-methoxypropan-2-ol
SMILESCOC[C@@H](O)CNC(C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C12H16Cl2FNO2/c1-7(16-5-8(17)6-18-2)11-9(13)3-4-10(15)12(11)14/h3-4,7-8,16-17H,5-6H2,1-2H3/t7?,8-/m0/s1
InChIKeyGPEIHTROFPDVTC-MQWKRIRWSA-N
MW296.17 g/mol
LogP2.79
Rot. Bonds6

About (2S)-1-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]-3-methoxypropan-2-ol

(2S)-1-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]-3-methoxypropan-2-ol (PubChem CID 122131753) has the molecular formula C12H16Cl2FNO2 and a molecular weight of 296.17 g/mol. Its IUPAC name is (2S)-1-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]-3-methoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]-3-methoxypropan-2-ol
PubChem CID122131753
Molecular FormulaC12H16Cl2FNO2
Molecular Weight296.17 g/mol
Exact Mass295.05
IUPAC Name(2S)-1-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]-3-methoxypropan-2-ol
SMILESCOC[C@@H](O)CNC(C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C12H16Cl2FNO2/c1-7(16-5-8(17)6-18-2)11-9(13)3-4-10(15)12(11)14/h3-4,7-8,16-17H,5-6H2,1-2H3/t7?,8-/m0/s1
InChIKeyGPEIHTROFPDVTC-MQWKRIRWSA-N
XLogP2.79
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]acetate
CID 43545015
1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-methoxypropan-2-ol
CID 81348369
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,2-diethoxyethanamine
CID 79548563
2-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-methoxypropanamide;hydrochloride
CID 120986789
1-[1-(2,3-dichlorophenyl)ethylamino]-3-methoxypropan-2-ol
CID 103784583
2-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]acetic acid
CID 43545181
2-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]-N-propan-2-ylacetamide
CID 43567768
1-methoxy-3-[[(1R)-1-phenylethyl]amino]propan-2-ol
CID 78953875
3-[[1-(2,6-dichloro-3-fluorophenyl)ethylamino]methyl]pentan-3-ol
CID 65105547
2-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]-N-methylacetamide
CID 43545191
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 86813916
1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 81353301

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]-3-methoxypropan-2-ol?
The IUPAC name of (2S)-1-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]-3-methoxypropan-2-ol (CID 122131753) is (2S)-1-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]-3-methoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]-3-methoxypropan-2-ol?
The canonical SMILES for (2S)-1-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]-3-methoxypropan-2-ol is COC[C@@H](O)CNC(C)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of (2S)-1-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]-3-methoxypropan-2-ol?
The InChIKey is GPEIHTROFPDVTC-MQWKRIRWSA-N. The full InChI is InChI=1S/C12H16Cl2FNO2/c1-7(16-5-8(17)6-18-2)11-9(13)3-4-10(15)12(11)14/h3-4,7-8,16-17H,5-6H2,1-2H3/t7?,8-/m0/s1.
What are the key properties of (2S)-1-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]-3-methoxypropan-2-ol?
(2S)-1-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]-3-methoxypropan-2-ol has a molecular weight of 296.17 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]-3-methoxypropan-2-ol is sourced from PubChem (CID 122131753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).