1-[1-[(5-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one

C16H18FNO — CID 105372607

IUPAC1-[1-[(5-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
SMILESCc1ccc(F)cc1Cn1ccc(C(=O)C(C)C)c1
InChIInChI=1S/C16H18FNO/c1-11(2)16(19)13-6-7-18(9-13)10-14-8-15(17)5-4-12(14)3/h4-9,11H,10H2,1-3H3
InChIKeyAREMVUGWPDWFGD-UHFFFAOYSA-N
MW259.32 g/mol
LogP3.82
Rot. Bonds4

About 1-[1-[(5-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one

1-[1-[(5-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one (PubChem CID 105372607) has the molecular formula C16H18FNO and a molecular weight of 259.32 g/mol. Its IUPAC name is 1-[1-[(5-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[1-[(5-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
PubChem CID105372607
Molecular FormulaC16H18FNO
Molecular Weight259.32 g/mol
Exact Mass259.14
IUPAC Name1-[1-[(5-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
SMILESCc1ccc(F)cc1Cn1ccc(C(=O)C(C)C)c1
InChIInChI=1S/C16H18FNO/c1-11(2)16(19)13-6-7-18(9-13)10-14-8-15(17)5-4-12(14)3/h4-9,11H,10H2,1-3H3
InChIKeyAREMVUGWPDWFGD-UHFFFAOYSA-N
XLogP3.82
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.32
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-[(3,4-dimethylphenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
CID 79109317
1-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
CID 103047355
1-[1-[(2-fluorophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
CID 79109445
2-methyl-1-[1-[(2,4,6-trimethylphenyl)methyl]pyrrol-3-yl]propan-1-one
CID 79107999
3-methyl-4-[[3-(2-methylpropanoyl)pyrrol-1-yl]methyl]benzonitrile
CID 114484990
1-[1-(2-hydroxypropyl)pyrrol-3-yl]-2-methylpropan-1-one
CID 79097506
1-[1-[(5-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]butan-2-amine
CID 105375157
1-[(5-fluoro-2-methylphenyl)methyl]-3-nitropyridin-4-one
CID 99825201
1-[1-[(3-bromophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
CID 79108990
1-[1-[(4-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]ethanamine
CID 114346672
2-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-3-yl]propan-1-one
CID 79109700
N-[[1-[(5-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 105372657

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[1-[(5-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one (CID 105372607) is 1-[1-[(5-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[1-[(5-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[1-[(5-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one is Cc1ccc(F)cc1Cn1ccc(C(=O)C(C)C)c1.
What is the InChIKey of 1-[1-[(5-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one?
The InChIKey is AREMVUGWPDWFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO/c1-11(2)16(19)13-6-7-18(9-13)10-14-8-15(17)5-4-12(14)3/h4-9,11H,10H2,1-3H3.
What are the key properties of 1-[1-[(5-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one?
1-[1-[(5-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one has a molecular weight of 259.32 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one is sourced from PubChem (CID 105372607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).