1-[4-[(4-fluorophenyl)methyl]-1-methylpyrrol-3-yl]ethanone

C14H14FNO — CID 21358899

IUPAC1-[4-[(4-fluorophenyl)methyl]-1-methylpyrrol-3-yl]ethanone
SMILESCC(=O)c1cn(C)cc1Cc1ccc(F)cc1
InChIInChI=1S/C14H14FNO/c1-10(17)14-9-16(2)8-12(14)7-11-3-5-13(15)6-4-11/h3-6,8-9H,7H2,1-2H3
InChIKeySMPVCRVRAQDKJM-UHFFFAOYSA-N
MW231.27 g/mol
LogP2.96
Rot. Bonds3

About 1-[4-[(4-fluorophenyl)methyl]-1-methylpyrrol-3-yl]ethanone

1-[4-[(4-fluorophenyl)methyl]-1-methylpyrrol-3-yl]ethanone (PubChem CID 21358899) has the molecular formula C14H14FNO and a molecular weight of 231.27 g/mol. Its IUPAC name is 1-[4-[(4-fluorophenyl)methyl]-1-methylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(4-fluorophenyl)methyl]-1-methylpyrrol-3-yl]ethanone
PubChem CID21358899
Molecular FormulaC14H14FNO
Molecular Weight231.27 g/mol
Exact Mass231.11
IUPAC Name1-[4-[(4-fluorophenyl)methyl]-1-methylpyrrol-3-yl]ethanone
SMILESCC(=O)c1cn(C)cc1Cc1ccc(F)cc1
InChIInChI=1S/C14H14FNO/c1-10(17)14-9-16(2)8-12(14)7-11-3-5-13(15)6-4-11/h3-6,8-9H,7H2,1-2H3
InChIKeySMPVCRVRAQDKJM-UHFFFAOYSA-N
XLogP2.96
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluorophenyl)methyl]-1-methylpyrrol-3-yl]ethanone?
The IUPAC name of 1-[4-[(4-fluorophenyl)methyl]-1-methylpyrrol-3-yl]ethanone (CID 21358899) is 1-[4-[(4-fluorophenyl)methyl]-1-methylpyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[4-[(4-fluorophenyl)methyl]-1-methylpyrrol-3-yl]ethanone?
The canonical SMILES for 1-[4-[(4-fluorophenyl)methyl]-1-methylpyrrol-3-yl]ethanone is CC(=O)c1cn(C)cc1Cc1ccc(F)cc1.
What is the InChIKey of 1-[4-[(4-fluorophenyl)methyl]-1-methylpyrrol-3-yl]ethanone?
The InChIKey is SMPVCRVRAQDKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO/c1-10(17)14-9-16(2)8-12(14)7-11-3-5-13(15)6-4-11/h3-6,8-9H,7H2,1-2H3.
What are the key properties of 1-[4-[(4-fluorophenyl)methyl]-1-methylpyrrol-3-yl]ethanone?
1-[4-[(4-fluorophenyl)methyl]-1-methylpyrrol-3-yl]ethanone has a molecular weight of 231.27 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluorophenyl)methyl]-1-methylpyrrol-3-yl]ethanone is sourced from PubChem (CID 21358899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).