benzyl 6-[(3-bromo-2-fluorophenyl)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C20H19BrFNO2 — CID 169173983

IUPACbenzyl 6-[(3-bromo-2-fluorophenyl)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC=CC1Cc1cccc(Br)c1F
InChIInChI=1S/C20H19BrFNO2/c21-18-11-6-9-16(19(18)22)13-17-10-4-5-12-23(17)20(24)25-14-15-7-2-1-3-8-15/h1-4,6-11,17H,5,12-14H2
InChIKeyVEYXLTLSBXWCNN-UHFFFAOYSA-N
MW404.28 g/mol
LogP5.10
Rot. Bonds4

About benzyl 6-[(3-bromo-2-fluorophenyl)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate

benzyl 6-[(3-bromo-2-fluorophenyl)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 169173983) has the molecular formula C20H19BrFNO2 and a molecular weight of 404.28 g/mol. Its IUPAC name is benzyl 6-[(3-bromo-2-fluorophenyl)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 6-[(3-bromo-2-fluorophenyl)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID169173983
Molecular FormulaC20H19BrFNO2
Molecular Weight404.28 g/mol
Exact Mass403.06
IUPAC Namebenzyl 6-[(3-bromo-2-fluorophenyl)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC=CC1Cc1cccc(Br)c1F
InChIInChI=1S/C20H19BrFNO2/c21-18-11-6-9-16(19(18)22)13-17-10-4-5-12-23(17)20(24)25-14-15-7-2-1-3-8-15/h1-4,6-11,17H,5,12-14H2
InChIKeyVEYXLTLSBXWCNN-UHFFFAOYSA-N
XLogP5.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.28
LogP ≤ 55.10
H-Bond Donors ≤ 50
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 benzyl 6-[(3-bromo-2-fluorophenyl)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl 6-[(3-bromo-2-fluorophenyl)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 169173983) is benzyl 6-[(3-bromo-2-fluorophenyl)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl 6-[(3-bromo-2-fluorophenyl)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl 6-[(3-bromo-2-fluorophenyl)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is O=C(OCc1ccccc1)N1CCC=CC1Cc1cccc(Br)c1F.
What is the InChIKey of benzyl 6-[(3-bromo-2-fluorophenyl)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is VEYXLTLSBXWCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrFNO2/c21-18-11-6-9-16(19(18)22)13-17-10-4-5-12-23(17)20(24)25-14-15-7-2-1-3-8-15/h1-4,6-11,17H,5,12-14H2.
What are the key properties of benzyl 6-[(3-bromo-2-fluorophenyl)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
benzyl 6-[(3-bromo-2-fluorophenyl)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 404.28 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[(3-bromo-2-fluorophenyl)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 169173983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).