N-[(3-bromo-4-fluorophenyl)methyl]oxan-4-amine

C12H15BrFNO — CID 43609892

IUPACN-[(3-bromo-4-fluorophenyl)methyl]oxan-4-amine
SMILESFc1ccc(CNC2CCOCC2)cc1Br
InChIInChI=1S/C12H15BrFNO/c13-11-7-9(1-2-12(11)14)8-15-10-3-5-16-6-4-10/h1-2,7,10,15H,3-6,8H2
InChIKeyKHUDPBFLESIUQW-UHFFFAOYSA-N
MW288.16 g/mol
LogP2.86
Rot. Bonds3

About N-[(3-bromo-4-fluorophenyl)methyl]oxan-4-amine

N-[(3-bromo-4-fluorophenyl)methyl]oxan-4-amine (PubChem CID 43609892) has the molecular formula C12H15BrFNO and a molecular weight of 288.16 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methyl]oxan-4-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methyl]oxan-4-amine
PubChem CID43609892
Molecular FormulaC12H15BrFNO
Molecular Weight288.16 g/mol
Exact Mass287.03
IUPAC NameN-[(3-bromo-4-fluorophenyl)methyl]oxan-4-amine
SMILESFc1ccc(CNC2CCOCC2)cc1Br
InChIInChI=1S/C12H15BrFNO/c13-11-7-9(1-2-12(11)14)8-15-10-3-5-16-6-4-10/h1-2,7,10,15H,3-6,8H2
InChIKeyKHUDPBFLESIUQW-UHFFFAOYSA-N
XLogP2.86
TPSA21.26 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 ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]oxan-4-amine?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]oxan-4-amine (CID 43609892) is N-[(3-bromo-4-fluorophenyl)methyl]oxan-4-amine.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methyl]oxan-4-amine?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methyl]oxan-4-amine is Fc1ccc(CNC2CCOCC2)cc1Br.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methyl]oxan-4-amine?
The InChIKey is KHUDPBFLESIUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO/c13-11-7-9(1-2-12(11)14)8-15-10-3-5-16-6-4-10/h1-2,7,10,15H,3-6,8H2.
What are the key properties of N-[(3-bromo-4-fluorophenyl)methyl]oxan-4-amine?
N-[(3-bromo-4-fluorophenyl)methyl]oxan-4-amine has a molecular weight of 288.16 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)methyl]oxan-4-amine is sourced from PubChem (CID 43609892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).