1-[1-[(2-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanone

C13H8ClF4NO — CID 115983300

IUPAC1-[1-[(2-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1ccn(Cc2cccc(F)c2Cl)c1)C(F)(F)F
InChIInChI=1S/C13H8ClF4NO/c14-11-8(2-1-3-10(11)15)6-19-5-4-9(7-19)12(20)13(16,17)18/h1-5,7H,6H2
InChIKeyUZXHQENJGPHHSV-UHFFFAOYSA-N
MW305.66 g/mol
LogP4.07
Rot. Bonds3

About 1-[1-[(2-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanone

1-[1-[(2-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanone (PubChem CID 115983300) has the molecular formula C13H8ClF4NO and a molecular weight of 305.66 g/mol. Its IUPAC name is 1-[1-[(2-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-[(2-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanone
PubChem CID115983300
Molecular FormulaC13H8ClF4NO
Molecular Weight305.66 g/mol
Exact Mass305.02
IUPAC Name1-[1-[(2-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1ccn(Cc2cccc(F)c2Cl)c1)C(F)(F)F
InChIInChI=1S/C13H8ClF4NO/c14-11-8(2-1-3-10(11)15)6-19-5-4-9(7-19)12(20)13(16,17)18/h1-5,7H,6H2
InChIKeyUZXHQENJGPHHSV-UHFFFAOYSA-N
XLogP4.07
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.66
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-chloro-3-fluorophenyl)methyl]pyrrole-3-carboxylic acid
CID 112652517
1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanone
CID 106264971
1-[1-[(2-fluorophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
CID 79109445
cyclopropyl-[1-[(2-fluorophenyl)methyl]pyrrol-3-yl]methanone
CID 79097570
2,2,2-trifluoro-1-[1-(6-hydroxyhexyl)pyrrol-3-yl]ethanone
CID 107705749
2-(2-chloro-3-fluorophenyl)-1-(2,6-difluorophenyl)ethanone
CID 112653372
3-(2-chloro-3-fluorophenyl)-2,2-difluoropropanoic acid
CID 162738183
1-(naphthalen-1-ylmethyl)pyrrole-3-carboxylic acid
CID 79103868
1-[(2-chloro-3-fluorophenyl)methyl]pyrrole-2-carbaldehyde
CID 112652874
1-[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone
CID 114933974
[1-[(5-chloro-2-fluorophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone
CID 103047356
1-(4-chloro-3-ethyl-5-fluorophenyl)-2,2,2-trifluoroethanone
CID 162566473

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-[(2-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanone (CID 115983300) is 1-[1-[(2-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-[(2-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-[(2-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanone is O=C(c1ccn(Cc2cccc(F)c2Cl)c1)C(F)(F)F.
What is the InChIKey of 1-[1-[(2-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is UZXHQENJGPHHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF4NO/c14-11-8(2-1-3-10(11)15)6-19-5-4-9(7-19)12(20)13(16,17)18/h1-5,7H,6H2.
What are the key properties of 1-[1-[(2-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanone?
1-[1-[(2-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 305.66 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 115983300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).