1-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one

C15H15ClFNO — CID 103047355

IUPAC1-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1ccn(Cc2cc(Cl)ccc2F)c1
InChIInChI=1S/C15H15ClFNO/c1-10(2)15(19)11-5-6-18(8-11)9-12-7-13(16)3-4-14(12)17/h3-8,10H,9H2,1-2H3
InChIKeyHJBNZJADFOZFFW-UHFFFAOYSA-N
MW279.74 g/mol
LogP4.17
Rot. Bonds4

About 1-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one

1-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one (PubChem CID 103047355) has the molecular formula C15H15ClFNO and a molecular weight of 279.74 g/mol. Its IUPAC name is 1-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
PubChem CID103047355
Molecular FormulaC15H15ClFNO
Molecular Weight279.74 g/mol
Exact Mass279.08
IUPAC Name1-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1ccn(Cc2cc(Cl)ccc2F)c1
InChIInChI=1S/C15H15ClFNO/c1-10(2)15(19)11-5-6-18(8-11)9-12-7-13(16)3-4-14(12)17/h3-8,10H,9H2,1-2H3
InChIKeyHJBNZJADFOZFFW-UHFFFAOYSA-N
XLogP4.17
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.74
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-[(2-fluorophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
CID 79109445
[1-[(5-chloro-2-fluorophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone
CID 103047356
1-[1-[(5-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
CID 105372607
1-[1-[(2,5-dichlorophenyl)methyl]pyrrol-3-yl]ethanone
CID 79106517
2-methyl-1-[1-[(2,4,6-trimethylphenyl)methyl]pyrrol-3-yl]propan-1-one
CID 79107999
1-[1-[(3,4-dimethylphenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
CID 79109317
1-[1-(2-hydroxypropyl)pyrrol-3-yl]-2-methylpropan-1-one
CID 79097506
N-(3-chlorophenyl)-2-[3-(2-methylpropanoyl)pyrrol-1-yl]acetamide
CID 79108257
3-methyl-4-[[3-(2-methylpropanoyl)pyrrol-1-yl]methyl]benzonitrile
CID 114484990
2-[3-(2-methylpropanoyl)pyrrol-1-yl]acetonitrile
CID 79109579
1-[1-(2,3-dichloroprop-2-enyl)pyrrol-3-yl]-2-methylpropan-1-one
CID 79172982
2-methyl-1-[1-[(1-methyltriazol-4-yl)methyl]pyrrol-3-yl]propan-1-one
CID 107045406

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one (CID 103047355) is 1-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one is CC(C)C(=O)c1ccn(Cc2cc(Cl)ccc2F)c1.
What is the InChIKey of 1-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one?
The InChIKey is HJBNZJADFOZFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFNO/c1-10(2)15(19)11-5-6-18(8-11)9-12-7-13(16)3-4-14(12)17/h3-8,10H,9H2,1-2H3.
What are the key properties of 1-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one?
1-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one has a molecular weight of 279.74 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one is sourced from PubChem (CID 103047355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).