N-[[4-[(3-bromo-4-fluorophenyl)methyl]oxan-4-yl]methyl]propan-1-amine

C16H23BrFNO — CID 62904853

IUPACN-[[4-[(3-bromo-4-fluorophenyl)methyl]oxan-4-yl]methyl]propan-1-amine
SMILESCCCNCC1(Cc2ccc(F)c(Br)c2)CCOCC1
InChIInChI=1S/C16H23BrFNO/c1-2-7-19-12-16(5-8-20-9-6-16)11-13-3-4-15(18)14(17)10-13/h3-4,10,19H,2,5-9,11-12H2,1H3
InChIKeyOACBBGGSVZODCU-UHFFFAOYSA-N
MW344.27 g/mol
LogP3.93
Rot. Bonds6

About N-[[4-[(3-bromo-4-fluorophenyl)methyl]oxan-4-yl]methyl]propan-1-amine

N-[[4-[(3-bromo-4-fluorophenyl)methyl]oxan-4-yl]methyl]propan-1-amine (PubChem CID 62904853) has the molecular formula C16H23BrFNO and a molecular weight of 344.27 g/mol. Its IUPAC name is N-[[4-[(3-bromo-4-fluorophenyl)methyl]oxan-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-[(3-bromo-4-fluorophenyl)methyl]oxan-4-yl]methyl]propan-1-amine
PubChem CID62904853
Molecular FormulaC16H23BrFNO
Molecular Weight344.27 g/mol
Exact Mass343.09
IUPAC NameN-[[4-[(3-bromo-4-fluorophenyl)methyl]oxan-4-yl]methyl]propan-1-amine
SMILESCCCNCC1(Cc2ccc(F)c(Br)c2)CCOCC1
InChIInChI=1S/C16H23BrFNO/c1-2-7-19-12-16(5-8-20-9-6-16)11-13-3-4-15(18)14(17)10-13/h3-4,10,19H,2,5-9,11-12H2,1H3
InChIKeyOACBBGGSVZODCU-UHFFFAOYSA-N
XLogP3.93
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3-bromo-4-fluorophenyl)methyl]oxan-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[4-[(3-bromo-4-fluorophenyl)methyl]oxan-4-yl]methyl]propan-1-amine (CID 62904853) is N-[[4-[(3-bromo-4-fluorophenyl)methyl]oxan-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-[(3-bromo-4-fluorophenyl)methyl]oxan-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-[(3-bromo-4-fluorophenyl)methyl]oxan-4-yl]methyl]propan-1-amine is CCCNCC1(Cc2ccc(F)c(Br)c2)CCOCC1.
What is the InChIKey of N-[[4-[(3-bromo-4-fluorophenyl)methyl]oxan-4-yl]methyl]propan-1-amine?
The InChIKey is OACBBGGSVZODCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrFNO/c1-2-7-19-12-16(5-8-20-9-6-16)11-13-3-4-15(18)14(17)10-13/h3-4,10,19H,2,5-9,11-12H2,1H3.
What are the key properties of N-[[4-[(3-bromo-4-fluorophenyl)methyl]oxan-4-yl]methyl]propan-1-amine?
N-[[4-[(3-bromo-4-fluorophenyl)methyl]oxan-4-yl]methyl]propan-1-amine has a molecular weight of 344.27 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3-bromo-4-fluorophenyl)methyl]oxan-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 62904853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).