1-(3,6-dihydro-2H-pyran-5-yl)-N-[(3-fluorophenyl)methyl]methanamine

C13H16FNO — CID 115741815

IUPAC1-(3,6-dihydro-2H-pyran-5-yl)-N-[(3-fluorophenyl)methyl]methanamine
SMILESFc1cccc(CNCC2=CCCOC2)c1
InChIInChI=1S/C13H16FNO/c14-13-5-1-3-11(7-13)8-15-9-12-4-2-6-16-10-12/h1,3-5,7,15H,2,6,8-10H2
InChIKeyMLZMGESUKXSCLJ-UHFFFAOYSA-N
MW221.27 g/mol
LogP2.26
Rot. Bonds4

About 1-(3,6-dihydro-2H-pyran-5-yl)-N-[(3-fluorophenyl)methyl]methanamine

1-(3,6-dihydro-2H-pyran-5-yl)-N-[(3-fluorophenyl)methyl]methanamine (PubChem CID 115741815) has the molecular formula C13H16FNO and a molecular weight of 221.27 g/mol. Its IUPAC name is 1-(3,6-dihydro-2H-pyran-5-yl)-N-[(3-fluorophenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(3,6-dihydro-2H-pyran-5-yl)-N-[(3-fluorophenyl)methyl]methanamine
PubChem CID115741815
Molecular FormulaC13H16FNO
Molecular Weight221.27 g/mol
Exact Mass221.12
IUPAC Name1-(3,6-dihydro-2H-pyran-5-yl)-N-[(3-fluorophenyl)methyl]methanamine
SMILESFc1cccc(CNCC2=CCCOC2)c1
InChIInChI=1S/C13H16FNO/c14-13-5-1-3-11(7-13)8-15-9-12-4-2-6-16-10-12/h1,3-5,7,15H,2,6,8-10H2
InChIKeyMLZMGESUKXSCLJ-UHFFFAOYSA-N
XLogP2.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.27
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,6-dihydro-2H-pyran-5-yl)-N-[(3-fluorophenyl)methyl]methanamine?
The IUPAC name of 1-(3,6-dihydro-2H-pyran-5-yl)-N-[(3-fluorophenyl)methyl]methanamine (CID 115741815) is 1-(3,6-dihydro-2H-pyran-5-yl)-N-[(3-fluorophenyl)methyl]methanamine.
What is the SMILES notation for 1-(3,6-dihydro-2H-pyran-5-yl)-N-[(3-fluorophenyl)methyl]methanamine?
The canonical SMILES for 1-(3,6-dihydro-2H-pyran-5-yl)-N-[(3-fluorophenyl)methyl]methanamine is Fc1cccc(CNCC2=CCCOC2)c1.
What is the InChIKey of 1-(3,6-dihydro-2H-pyran-5-yl)-N-[(3-fluorophenyl)methyl]methanamine?
The InChIKey is MLZMGESUKXSCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO/c14-13-5-1-3-11(7-13)8-15-9-12-4-2-6-16-10-12/h1,3-5,7,15H,2,6,8-10H2.
What are the key properties of 1-(3,6-dihydro-2H-pyran-5-yl)-N-[(3-fluorophenyl)methyl]methanamine?
1-(3,6-dihydro-2H-pyran-5-yl)-N-[(3-fluorophenyl)methyl]methanamine has a molecular weight of 221.27 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-dihydro-2H-pyran-5-yl)-N-[(3-fluorophenyl)methyl]methanamine is sourced from PubChem (CID 115741815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).