2-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-2-ethylpropane-1,3-diol

C13H18Cl2FNO2 — CID 103935669

IUPAC2-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-2-ethylpropane-1,3-diol
SMILESCCC(CO)(CO)NC(C)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C13H18Cl2FNO2/c1-3-13(6-18,7-19)17-8(2)9-4-12(16)11(15)5-10(9)14/h4-5,8,17-19H,3,6-7H2,1-2H3
InChIKeyBODFNXNCXDZVMM-UHFFFAOYSA-N
MW310.20 g/mol
LogP2.92
Rot. Bonds6

About 2-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-2-ethylpropane-1,3-diol

2-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-2-ethylpropane-1,3-diol (PubChem CID 103935669) has the molecular formula C13H18Cl2FNO2 and a molecular weight of 310.20 g/mol. Its IUPAC name is 2-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-2-ethylpropane-1,3-diol.

Molecular Properties

Compound Name2-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-2-ethylpropane-1,3-diol
PubChem CID103935669
Molecular FormulaC13H18Cl2FNO2
Molecular Weight310.20 g/mol
Exact Mass309.07
IUPAC Name2-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-2-ethylpropane-1,3-diol
SMILESCCC(CO)(CO)NC(C)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C13H18Cl2FNO2/c1-3-13(6-18,7-19)17-8(2)9-4-12(16)11(15)5-10(9)14/h4-5,8,17-19H,3,6-7H2,1-2H3
InChIKeyBODFNXNCXDZVMM-UHFFFAOYSA-N
XLogP2.92
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(4-chloro-3-fluorophenyl)ethylamino]-2-ethylpropane-1,3-diol
CID 103935786
2-ethyl-2-[1-(2-fluoro-4-methoxyphenyl)ethylamino]propane-1,3-diol
CID 103935667
3-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-2-methylpropan-1-ol
CID 65032240
1-(2,4-dichloro-5-fluorophenyl)-N-ethoxyethanamine
CID 82709029
4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]butan-1-ol
CID 106840626
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(diethylamino)acetamide
CID 112799664
2-ethyl-2-[1-(4-fluorophenyl)ethylamino]propane-1,3-diol
CID 103935636
2-ethyl-2-[1-(2-hydroxyphenyl)ethylamino]propane-1,3-diol
CID 113383908
2-[1-[[1-(2,4-dichloro-5-fluorophenyl)ethylamino]methyl]cyclopropyl]ethanol
CID 114750621
3-[[1-(2,4-dichloro-5-fluorophenyl)ethylamino]methyl]hexan-1-ol
CID 103787427
1-butan-2-yl-2,4-dichloro-5-fluorobenzene
CID 118487381
2-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-N-ethylpropanamide
CID 43226363

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-2-ethylpropane-1,3-diol?
The IUPAC name of 2-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-2-ethylpropane-1,3-diol (CID 103935669) is 2-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-2-ethylpropane-1,3-diol.
What is the SMILES notation for 2-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-2-ethylpropane-1,3-diol?
The canonical SMILES for 2-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-2-ethylpropane-1,3-diol is CCC(CO)(CO)NC(C)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 2-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-2-ethylpropane-1,3-diol?
The InChIKey is BODFNXNCXDZVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2FNO2/c1-3-13(6-18,7-19)17-8(2)9-4-12(16)11(15)5-10(9)14/h4-5,8,17-19H,3,6-7H2,1-2H3.
What are the key properties of 2-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-2-ethylpropane-1,3-diol?
2-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-2-ethylpropane-1,3-diol has a molecular weight of 310.20 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-2-ethylpropane-1,3-diol is sourced from PubChem (CID 103935669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).