[3-[(2-bromo-4-fluorophenyl)methyl]oxolan-3-yl]methanamine

C12H15BrFNO — CID 62723320

IUPAC[3-[(2-bromo-4-fluorophenyl)methyl]oxolan-3-yl]methanamine
SMILESNCC1(Cc2ccc(F)cc2Br)CCOC1
InChIInChI=1S/C12H15BrFNO/c13-11-5-10(14)2-1-9(11)6-12(7-15)3-4-16-8-12/h1-2,5H,3-4,6-8,15H2
InChIKeyPECSXHRWGQEGJN-UHFFFAOYSA-N
MW288.16 g/mol
LogP2.50
Rot. Bonds3

About [3-[(2-bromo-4-fluorophenyl)methyl]oxolan-3-yl]methanamine

[3-[(2-bromo-4-fluorophenyl)methyl]oxolan-3-yl]methanamine (PubChem CID 62723320) has the molecular formula C12H15BrFNO and a molecular weight of 288.16 g/mol. Its IUPAC name is [3-[(2-bromo-4-fluorophenyl)methyl]oxolan-3-yl]methanamine.

Molecular Properties

Compound Name[3-[(2-bromo-4-fluorophenyl)methyl]oxolan-3-yl]methanamine
PubChem CID62723320
Molecular FormulaC12H15BrFNO
Molecular Weight288.16 g/mol
Exact Mass287.03
IUPAC Name[3-[(2-bromo-4-fluorophenyl)methyl]oxolan-3-yl]methanamine
SMILESNCC1(Cc2ccc(F)cc2Br)CCOC1
InChIInChI=1S/C12H15BrFNO/c13-11-5-10(14)2-1-9(11)6-12(7-15)3-4-16-8-12/h1-2,5H,3-4,6-8,15H2
InChIKeyPECSXHRWGQEGJN-UHFFFAOYSA-N
XLogP2.50
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.16
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-[(2-bromo-4-fluorophenyl)methyl]oxolan-3-yl]methanamine?
The IUPAC name of [3-[(2-bromo-4-fluorophenyl)methyl]oxolan-3-yl]methanamine (CID 62723320) is [3-[(2-bromo-4-fluorophenyl)methyl]oxolan-3-yl]methanamine.
What is the SMILES notation for [3-[(2-bromo-4-fluorophenyl)methyl]oxolan-3-yl]methanamine?
The canonical SMILES for [3-[(2-bromo-4-fluorophenyl)methyl]oxolan-3-yl]methanamine is NCC1(Cc2ccc(F)cc2Br)CCOC1.
What is the InChIKey of [3-[(2-bromo-4-fluorophenyl)methyl]oxolan-3-yl]methanamine?
The InChIKey is PECSXHRWGQEGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO/c13-11-5-10(14)2-1-9(11)6-12(7-15)3-4-16-8-12/h1-2,5H,3-4,6-8,15H2.
What are the key properties of [3-[(2-bromo-4-fluorophenyl)methyl]oxolan-3-yl]methanamine?
[3-[(2-bromo-4-fluorophenyl)methyl]oxolan-3-yl]methanamine has a molecular weight of 288.16 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-bromo-4-fluorophenyl)methyl]oxolan-3-yl]methanamine is sourced from PubChem (CID 62723320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).