1-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-(2,4-dichloro-5-fluorophenyl)ethanol

C15H18Cl2FNO2 — CID 79125691

IUPAC1-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-(2,4-dichloro-5-fluorophenyl)ethanol
SMILESCC(O)(c1cc(F)c(Cl)cc1Cl)C1(CN)CC2CCC1O2
InChIInChI=1S/C15H18Cl2FNO2/c1-14(20,9-4-12(18)11(17)5-10(9)16)15(7-19)6-8-2-3-13(15)21-8/h4-5,8,13,20H,2-3,6-7,19H2,1H3
InChIKeyXUURUAMRNMGRAA-UHFFFAOYSA-N
MW334.22 g/mol
LogP3.24
Rot. Bonds3

About 1-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-(2,4-dichloro-5-fluorophenyl)ethanol

1-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-(2,4-dichloro-5-fluorophenyl)ethanol (PubChem CID 79125691) has the molecular formula C15H18Cl2FNO2 and a molecular weight of 334.22 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-(2,4-dichloro-5-fluorophenyl)ethanol.

Molecular Properties

Compound Name1-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-(2,4-dichloro-5-fluorophenyl)ethanol
PubChem CID79125691
Molecular FormulaC15H18Cl2FNO2
Molecular Weight334.22 g/mol
Exact Mass333.07
IUPAC Name1-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-(2,4-dichloro-5-fluorophenyl)ethanol
SMILESCC(O)(c1cc(F)c(Cl)cc1Cl)C1(CN)CC2CCC1O2
InChIInChI=1S/C15H18Cl2FNO2/c1-14(20,9-4-12(18)11(17)5-10(9)16)15(7-19)6-8-2-3-13(15)21-8/h4-5,8,13,20H,2-3,6-7,19H2,1H3
InChIKeyXUURUAMRNMGRAA-UHFFFAOYSA-N
XLogP3.24
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 53.24
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 1-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-(2,4-dichloro-5-fluorophenyl)ethanol?
The IUPAC name of 1-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-(2,4-dichloro-5-fluorophenyl)ethanol (CID 79125691) is 1-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-(2,4-dichloro-5-fluorophenyl)ethanol.
What is the SMILES notation for 1-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-(2,4-dichloro-5-fluorophenyl)ethanol?
The canonical SMILES for 1-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-(2,4-dichloro-5-fluorophenyl)ethanol is CC(O)(c1cc(F)c(Cl)cc1Cl)C1(CN)CC2CCC1O2.
What is the InChIKey of 1-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-(2,4-dichloro-5-fluorophenyl)ethanol?
The InChIKey is XUURUAMRNMGRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2FNO2/c1-14(20,9-4-12(18)11(17)5-10(9)16)15(7-19)6-8-2-3-13(15)21-8/h4-5,8,13,20H,2-3,6-7,19H2,1H3.
What are the key properties of 1-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-(2,4-dichloro-5-fluorophenyl)ethanol?
1-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-(2,4-dichloro-5-fluorophenyl)ethanol has a molecular weight of 334.22 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-(2,4-dichloro-5-fluorophenyl)ethanol is sourced from PubChem (CID 79125691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).