1-[(2,4-difluorophenyl)methyl]-3-ethylpyrrole

C13H13F2N — CID 91455991

IUPAC1-[(2,4-difluorophenyl)methyl]-3-ethylpyrrole
SMILESCCc1ccn(Cc2ccc(F)cc2F)c1
InChIInChI=1S/C13H13F2N/c1-2-10-5-6-16(8-10)9-11-3-4-12(14)7-13(11)15/h3-8H,2,9H2,1H3
InChIKeyKZSQTWDFZUMFHI-UHFFFAOYSA-N
MW221.25 g/mol
LogP3.38
Rot. Bonds3

About 1-[(2,4-difluorophenyl)methyl]-3-ethylpyrrole

1-[(2,4-difluorophenyl)methyl]-3-ethylpyrrole (PubChem CID 91455991) has the molecular formula C13H13F2N and a molecular weight of 221.25 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-3-ethylpyrrole.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-3-ethylpyrrole
PubChem CID91455991
Molecular FormulaC13H13F2N
Molecular Weight221.25 g/mol
Exact Mass221.10
IUPAC Name1-[(2,4-difluorophenyl)methyl]-3-ethylpyrrole
SMILESCCc1ccn(Cc2ccc(F)cc2F)c1
InChIInChI=1S/C13H13F2N/c1-2-10-5-6-16(8-10)9-11-3-4-12(14)7-13(11)15/h3-8H,2,9H2,1H3
InChIKeyKZSQTWDFZUMFHI-UHFFFAOYSA-N
XLogP3.38
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[1-[(2,4-difluorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
CID 79109874
1-[(2,4-difluorophenyl)methyl]-4-ethylpyrrole-2-carboxylic acid
CID 67486993
1-[(2,4-difluorophenyl)methyl]-4-methylimidazole
CID 130254978
N-[[1-[(5-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 105372657
cyclopropyl-[1-[(2,4-difluorophenyl)methyl]pyrrol-3-yl]methanone
CID 79097333
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-3-yl]propan-2-amine
CID 66397357
1-[1-[(5-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]butan-2-amine
CID 105375157
[1-[(2-chloro-5-fluorophenyl)methyl]pyrrol-3-yl]methanamine
CID 102617081
N-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-1-amine
CID 66406611
N-[[1-[(2-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-1-amine
CID 66403991
1-[(2,4-difluorophenyl)methyl]-2,5-dimethylpyrrole
CID 19986378
[1-[(2-fluorophenyl)methyl]pyrrol-3-yl]methanol
CID 66400172

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-3-ethylpyrrole?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-3-ethylpyrrole (CID 91455991) is 1-[(2,4-difluorophenyl)methyl]-3-ethylpyrrole.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-3-ethylpyrrole?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-3-ethylpyrrole is CCc1ccn(Cc2ccc(F)cc2F)c1.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-3-ethylpyrrole?
The InChIKey is KZSQTWDFZUMFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N/c1-2-10-5-6-16(8-10)9-11-3-4-12(14)7-13(11)15/h3-8H,2,9H2,1H3.
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-3-ethylpyrrole?
1-[(2,4-difluorophenyl)methyl]-3-ethylpyrrole has a molecular weight of 221.25 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-3-ethylpyrrole is sourced from PubChem (CID 91455991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).