4-benzyl-1,1,1-trifluoro-3-(1H-pyrrol-2-yl)hexan-2-one

C17H18F3NO — CID 91410689

IUPAC4-benzyl-1,1,1-trifluoro-3-(1H-pyrrol-2-yl)hexan-2-one
SMILESCCC(Cc1ccccc1)C(C(=O)C(F)(F)F)c1ccc[nH]1
InChIInChI=1S/C17H18F3NO/c1-2-13(11-12-7-4-3-5-8-12)15(14-9-6-10-21-14)16(22)17(18,19)20/h3-10,13,15,21H,2,11H2,1H3
InChIKeyICPOAQABWSMESR-UHFFFAOYSA-N
MW309.33 g/mol
LogP4.50
Rot. Bonds6

About 4-benzyl-1,1,1-trifluoro-3-(1H-pyrrol-2-yl)hexan-2-one

4-benzyl-1,1,1-trifluoro-3-(1H-pyrrol-2-yl)hexan-2-one (PubChem CID 91410689) has the molecular formula C17H18F3NO and a molecular weight of 309.33 g/mol. Its IUPAC name is 4-benzyl-1,1,1-trifluoro-3-(1H-pyrrol-2-yl)hexan-2-one.

Molecular Properties

Compound Name4-benzyl-1,1,1-trifluoro-3-(1H-pyrrol-2-yl)hexan-2-one
PubChem CID91410689
Molecular FormulaC17H18F3NO
Molecular Weight309.33 g/mol
Exact Mass309.13
IUPAC Name4-benzyl-1,1,1-trifluoro-3-(1H-pyrrol-2-yl)hexan-2-one
SMILESCCC(Cc1ccccc1)C(C(=O)C(F)(F)F)c1ccc[nH]1
InChIInChI=1S/C17H18F3NO/c1-2-13(11-12-7-4-3-5-8-12)15(14-9-6-10-21-14)16(22)17(18,19)20/h3-10,13,15,21H,2,11H2,1H3
InChIKeyICPOAQABWSMESR-UHFFFAOYSA-N
XLogP4.50
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 24370
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(E)-1-Phenyl-3-(1H-pyrrol-2-yl)prop-2-en-1-one
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5-Bodmt
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N-[(3S,4R)-4-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
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CID 4175120
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CID 2526763

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1,1,1-trifluoro-3-(1H-pyrrol-2-yl)hexan-2-one?
The IUPAC name of 4-benzyl-1,1,1-trifluoro-3-(1H-pyrrol-2-yl)hexan-2-one (CID 91410689) is 4-benzyl-1,1,1-trifluoro-3-(1H-pyrrol-2-yl)hexan-2-one.
What is the SMILES notation for 4-benzyl-1,1,1-trifluoro-3-(1H-pyrrol-2-yl)hexan-2-one?
The canonical SMILES for 4-benzyl-1,1,1-trifluoro-3-(1H-pyrrol-2-yl)hexan-2-one is CCC(Cc1ccccc1)C(C(=O)C(F)(F)F)c1ccc[nH]1.
What is the InChIKey of 4-benzyl-1,1,1-trifluoro-3-(1H-pyrrol-2-yl)hexan-2-one?
The InChIKey is ICPOAQABWSMESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO/c1-2-13(11-12-7-4-3-5-8-12)15(14-9-6-10-21-14)16(22)17(18,19)20/h3-10,13,15,21H,2,11H2,1H3.
What are the key properties of 4-benzyl-1,1,1-trifluoro-3-(1H-pyrrol-2-yl)hexan-2-one?
4-benzyl-1,1,1-trifluoro-3-(1H-pyrrol-2-yl)hexan-2-one has a molecular weight of 309.33 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1,1,1-trifluoro-3-(1H-pyrrol-2-yl)hexan-2-one is sourced from PubChem (CID 91410689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).