3-[[1-(2,6-dichloro-3-fluorophenyl)ethylamino]methyl]oxolan-3-ol

C13H16Cl2FNO2 — CID 103904886

IUPAC3-[[1-(2,6-dichloro-3-fluorophenyl)ethylamino]methyl]oxolan-3-ol
SMILESCC(NCC1(O)CCOC1)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C13H16Cl2FNO2/c1-8(17-6-13(18)4-5-19-7-13)11-9(14)2-3-10(16)12(11)15/h2-3,8,17-18H,4-7H2,1H3
InChIKeyQDMWESXNTMAWPQ-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.93
Rot. Bonds4

About 3-[[1-(2,6-dichloro-3-fluorophenyl)ethylamino]methyl]oxolan-3-ol

3-[[1-(2,6-dichloro-3-fluorophenyl)ethylamino]methyl]oxolan-3-ol (PubChem CID 103904886) has the molecular formula C13H16Cl2FNO2 and a molecular weight of 308.18 g/mol. Its IUPAC name is 3-[[1-(2,6-dichloro-3-fluorophenyl)ethylamino]methyl]oxolan-3-ol.

Molecular Properties

Compound Name3-[[1-(2,6-dichloro-3-fluorophenyl)ethylamino]methyl]oxolan-3-ol
PubChem CID103904886
Molecular FormulaC13H16Cl2FNO2
Molecular Weight308.18 g/mol
Exact Mass307.05
IUPAC Name3-[[1-(2,6-dichloro-3-fluorophenyl)ethylamino]methyl]oxolan-3-ol
SMILESCC(NCC1(O)CCOC1)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C13H16Cl2FNO2/c1-8(17-6-13(18)4-5-19-7-13)11-9(14)2-3-10(16)12(11)15/h2-3,8,17-18H,4-7H2,1H3
InChIKeyQDMWESXNTMAWPQ-UHFFFAOYSA-N
XLogP2.93
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.93
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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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2,6-dichloro-3-fluorophenyl)ethylamino]methyl]oxolan-3-ol?
The IUPAC name of 3-[[1-(2,6-dichloro-3-fluorophenyl)ethylamino]methyl]oxolan-3-ol (CID 103904886) is 3-[[1-(2,6-dichloro-3-fluorophenyl)ethylamino]methyl]oxolan-3-ol.
What is the SMILES notation for 3-[[1-(2,6-dichloro-3-fluorophenyl)ethylamino]methyl]oxolan-3-ol?
The canonical SMILES for 3-[[1-(2,6-dichloro-3-fluorophenyl)ethylamino]methyl]oxolan-3-ol is CC(NCC1(O)CCOC1)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 3-[[1-(2,6-dichloro-3-fluorophenyl)ethylamino]methyl]oxolan-3-ol?
The InChIKey is QDMWESXNTMAWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2FNO2/c1-8(17-6-13(18)4-5-19-7-13)11-9(14)2-3-10(16)12(11)15/h2-3,8,17-18H,4-7H2,1H3.
What are the key properties of 3-[[1-(2,6-dichloro-3-fluorophenyl)ethylamino]methyl]oxolan-3-ol?
3-[[1-(2,6-dichloro-3-fluorophenyl)ethylamino]methyl]oxolan-3-ol has a molecular weight of 308.18 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2,6-dichloro-3-fluorophenyl)ethylamino]methyl]oxolan-3-ol is sourced from PubChem (CID 103904886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).