3-(4-bromo-2-fluorophenyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)propan-1-amine

C15H19BrFNO — CID 71914063

IUPAC3-(4-bromo-2-fluorophenyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)propan-1-amine
SMILESFc1cc(Br)ccc1CCCNCC1=CCCOC1
InChIInChI=1S/C15H19BrFNO/c16-14-6-5-13(15(17)9-14)4-1-7-18-10-12-3-2-8-19-11-12/h3,5-6,9,18H,1-2,4,7-8,10-11H2
InChIKeyGVWANDBDLQBQLM-UHFFFAOYSA-N
MW328.22 g/mol
LogP3.46
Rot. Bonds6

About 3-(4-bromo-2-fluorophenyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)propan-1-amine

3-(4-bromo-2-fluorophenyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)propan-1-amine (PubChem CID 71914063) has the molecular formula C15H19BrFNO and a molecular weight of 328.22 g/mol. Its IUPAC name is 3-(4-bromo-2-fluorophenyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name3-(4-bromo-2-fluorophenyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)propan-1-amine
PubChem CID71914063
Molecular FormulaC15H19BrFNO
Molecular Weight328.22 g/mol
Exact Mass327.06
IUPAC Name3-(4-bromo-2-fluorophenyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)propan-1-amine
SMILESFc1cc(Br)ccc1CCCNCC1=CCCOC1
InChIInChI=1S/C15H19BrFNO/c16-14-6-5-13(15(17)9-14)4-1-7-18-10-12-3-2-8-19-11-12/h3,5-6,9,18H,1-2,4,7-8,10-11H2
InChIKeyGVWANDBDLQBQLM-UHFFFAOYSA-N
XLogP3.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.22
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluorophenyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)propan-1-amine?
The IUPAC name of 3-(4-bromo-2-fluorophenyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)propan-1-amine (CID 71914063) is 3-(4-bromo-2-fluorophenyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)propan-1-amine.
What is the SMILES notation for 3-(4-bromo-2-fluorophenyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)propan-1-amine?
The canonical SMILES for 3-(4-bromo-2-fluorophenyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)propan-1-amine is Fc1cc(Br)ccc1CCCNCC1=CCCOC1.
What is the InChIKey of 3-(4-bromo-2-fluorophenyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)propan-1-amine?
The InChIKey is GVWANDBDLQBQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFNO/c16-14-6-5-13(15(17)9-14)4-1-7-18-10-12-3-2-8-19-11-12/h3,5-6,9,18H,1-2,4,7-8,10-11H2.
What are the key properties of 3-(4-bromo-2-fluorophenyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)propan-1-amine?
3-(4-bromo-2-fluorophenyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)propan-1-amine has a molecular weight of 328.22 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluorophenyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)propan-1-amine is sourced from PubChem (CID 71914063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).