[4-(aminomethyl)oxan-4-yl]-(3-bromo-4-fluorophenyl)methanol

C13H17BrFNO2 — CID 79138447

IUPAC[4-(aminomethyl)oxan-4-yl]-(3-bromo-4-fluorophenyl)methanol
SMILESNCC1(C(O)c2ccc(F)c(Br)c2)CCOCC1
InChIInChI=1S/C13H17BrFNO2/c14-10-7-9(1-2-11(10)15)12(17)13(8-16)3-5-18-6-4-13/h1-2,7,12,17H,3-6,8,16H2
InChIKeyQDDLLUJHFVHLEM-UHFFFAOYSA-N
MW318.19 g/mol
LogP2.38
Rot. Bonds3

About [4-(aminomethyl)oxan-4-yl]-(3-bromo-4-fluorophenyl)methanol

[4-(aminomethyl)oxan-4-yl]-(3-bromo-4-fluorophenyl)methanol (PubChem CID 79138447) has the molecular formula C13H17BrFNO2 and a molecular weight of 318.19 g/mol. Its IUPAC name is [4-(aminomethyl)oxan-4-yl]-(3-bromo-4-fluorophenyl)methanol.

Molecular Properties

Compound Name[4-(aminomethyl)oxan-4-yl]-(3-bromo-4-fluorophenyl)methanol
PubChem CID79138447
Molecular FormulaC13H17BrFNO2
Molecular Weight318.19 g/mol
Exact Mass317.04
IUPAC Name[4-(aminomethyl)oxan-4-yl]-(3-bromo-4-fluorophenyl)methanol
SMILESNCC1(C(O)c2ccc(F)c(Br)c2)CCOCC1
InChIInChI=1S/C13H17BrFNO2/c14-10-7-9(1-2-11(10)15)12(17)13(8-16)3-5-18-6-4-13/h1-2,7,12,17H,3-6,8,16H2
InChIKeyQDDLLUJHFVHLEM-UHFFFAOYSA-N
XLogP2.38
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)oxan-4-yl]-(3-bromo-4-fluorophenyl)methanol?
The IUPAC name of [4-(aminomethyl)oxan-4-yl]-(3-bromo-4-fluorophenyl)methanol (CID 79138447) is [4-(aminomethyl)oxan-4-yl]-(3-bromo-4-fluorophenyl)methanol.
What is the SMILES notation for [4-(aminomethyl)oxan-4-yl]-(3-bromo-4-fluorophenyl)methanol?
The canonical SMILES for [4-(aminomethyl)oxan-4-yl]-(3-bromo-4-fluorophenyl)methanol is NCC1(C(O)c2ccc(F)c(Br)c2)CCOCC1.
What is the InChIKey of [4-(aminomethyl)oxan-4-yl]-(3-bromo-4-fluorophenyl)methanol?
The InChIKey is QDDLLUJHFVHLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2/c14-10-7-9(1-2-11(10)15)12(17)13(8-16)3-5-18-6-4-13/h1-2,7,12,17H,3-6,8,16H2.
What are the key properties of [4-(aminomethyl)oxan-4-yl]-(3-bromo-4-fluorophenyl)methanol?
[4-(aminomethyl)oxan-4-yl]-(3-bromo-4-fluorophenyl)methanol has a molecular weight of 318.19 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)oxan-4-yl]-(3-bromo-4-fluorophenyl)methanol is sourced from PubChem (CID 79138447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).