(4-fluorophenyl)-(1-hexyl-2,3-dihydropyrrol-5-yl)methanone

C17H22FNO — CID 152522204

IUPAC(4-fluorophenyl)-(1-hexyl-2,3-dihydropyrrol-5-yl)methanone
SMILESCCCCCCN1CCC=C1C(=O)c1ccc(F)cc1
InChIInChI=1S/C17H22FNO/c1-2-3-4-5-12-19-13-6-7-16(19)17(20)14-8-10-15(18)11-9-14/h7-11H,2-6,12-13H2,1H3
InChIKeyYHTLFOFBPGHXDV-UHFFFAOYSA-N
MW275.37 g/mol
LogP4.18
Rot. Bonds7

About (4-fluorophenyl)-(1-hexyl-2,3-dihydropyrrol-5-yl)methanone

(4-fluorophenyl)-(1-hexyl-2,3-dihydropyrrol-5-yl)methanone (PubChem CID 152522204) has the molecular formula C17H22FNO and a molecular weight of 275.37 g/mol. Its IUPAC name is (4-fluorophenyl)-(1-hexyl-2,3-dihydropyrrol-5-yl)methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-(1-hexyl-2,3-dihydropyrrol-5-yl)methanone
PubChem CID152522204
Molecular FormulaC17H22FNO
Molecular Weight275.37 g/mol
Exact Mass275.17
IUPAC Name(4-fluorophenyl)-(1-hexyl-2,3-dihydropyrrol-5-yl)methanone
SMILESCCCCCCN1CCC=C1C(=O)c1ccc(F)cc1
InChIInChI=1S/C17H22FNO/c1-2-3-4-5-12-19-13-6-7-16(19)17(20)14-8-10-15(18)11-9-14/h7-11H,2-6,12-13H2,1H3
InChIKeyYHTLFOFBPGHXDV-UHFFFAOYSA-N
XLogP4.18
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 54.18
H-Bond Donors ≤ 50
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 (4-fluorophenyl)-(1-hexyl-2,3-dihydropyrrol-5-yl)methanone?
The IUPAC name of (4-fluorophenyl)-(1-hexyl-2,3-dihydropyrrol-5-yl)methanone (CID 152522204) is (4-fluorophenyl)-(1-hexyl-2,3-dihydropyrrol-5-yl)methanone.
What is the SMILES notation for (4-fluorophenyl)-(1-hexyl-2,3-dihydropyrrol-5-yl)methanone?
The canonical SMILES for (4-fluorophenyl)-(1-hexyl-2,3-dihydropyrrol-5-yl)methanone is CCCCCCN1CCC=C1C(=O)c1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl)-(1-hexyl-2,3-dihydropyrrol-5-yl)methanone?
The InChIKey is YHTLFOFBPGHXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO/c1-2-3-4-5-12-19-13-6-7-16(19)17(20)14-8-10-15(18)11-9-14/h7-11H,2-6,12-13H2,1H3.
What are the key properties of (4-fluorophenyl)-(1-hexyl-2,3-dihydropyrrol-5-yl)methanone?
(4-fluorophenyl)-(1-hexyl-2,3-dihydropyrrol-5-yl)methanone has a molecular weight of 275.37 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-(1-hexyl-2,3-dihydropyrrol-5-yl)methanone is sourced from PubChem (CID 152522204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).