4-[[1-(2-bromo-4-fluorophenyl)ethylamino]methyl]oxan-4-ol

C14H19BrFNO2 — CID 103781026

IUPAC4-[[1-(2-bromo-4-fluorophenyl)ethylamino]methyl]oxan-4-ol
SMILESCC(NCC1(O)CCOCC1)c1ccc(F)cc1Br
InChIInChI=1S/C14H19BrFNO2/c1-10(12-3-2-11(16)8-13(12)15)17-9-14(18)4-6-19-7-5-14/h2-3,8,10,17-18H,4-7,9H2,1H3
InChIKeyLERBSJLUFCQOEY-UHFFFAOYSA-N
MW332.21 g/mol
LogP2.78
Rot. Bonds4

About 4-[[1-(2-bromo-4-fluorophenyl)ethylamino]methyl]oxan-4-ol

4-[[1-(2-bromo-4-fluorophenyl)ethylamino]methyl]oxan-4-ol (PubChem CID 103781026) has the molecular formula C14H19BrFNO2 and a molecular weight of 332.21 g/mol. Its IUPAC name is 4-[[1-(2-bromo-4-fluorophenyl)ethylamino]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[1-(2-bromo-4-fluorophenyl)ethylamino]methyl]oxan-4-ol
PubChem CID103781026
Molecular FormulaC14H19BrFNO2
Molecular Weight332.21 g/mol
Exact Mass331.06
IUPAC Name4-[[1-(2-bromo-4-fluorophenyl)ethylamino]methyl]oxan-4-ol
SMILESCC(NCC1(O)CCOCC1)c1ccc(F)cc1Br
InChIInChI=1S/C14H19BrFNO2/c1-10(12-3-2-11(16)8-13(12)15)17-9-14(18)4-6-19-7-5-14/h2-3,8,10,17-18H,4-7,9H2,1H3
InChIKeyLERBSJLUFCQOEY-UHFFFAOYSA-N
XLogP2.78
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-bromo-4-fluorophenyl)ethylamino]methyl]oxan-4-ol?
The IUPAC name of 4-[[1-(2-bromo-4-fluorophenyl)ethylamino]methyl]oxan-4-ol (CID 103781026) is 4-[[1-(2-bromo-4-fluorophenyl)ethylamino]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[1-(2-bromo-4-fluorophenyl)ethylamino]methyl]oxan-4-ol?
The canonical SMILES for 4-[[1-(2-bromo-4-fluorophenyl)ethylamino]methyl]oxan-4-ol is CC(NCC1(O)CCOCC1)c1ccc(F)cc1Br.
What is the InChIKey of 4-[[1-(2-bromo-4-fluorophenyl)ethylamino]methyl]oxan-4-ol?
The InChIKey is LERBSJLUFCQOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNO2/c1-10(12-3-2-11(16)8-13(12)15)17-9-14(18)4-6-19-7-5-14/h2-3,8,10,17-18H,4-7,9H2,1H3.
What are the key properties of 4-[[1-(2-bromo-4-fluorophenyl)ethylamino]methyl]oxan-4-ol?
4-[[1-(2-bromo-4-fluorophenyl)ethylamino]methyl]oxan-4-ol has a molecular weight of 332.21 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-bromo-4-fluorophenyl)ethylamino]methyl]oxan-4-ol is sourced from PubChem (CID 103781026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).