1,1,1-trifluoro-4-methyl-5-phenyl-3-(1H-pyrrol-2-yl)pentan-2-one

C16H16F3NO — CID 90991798

IUPAC1,1,1-trifluoro-4-methyl-5-phenyl-3-(1H-pyrrol-2-yl)pentan-2-one
SMILESCC(Cc1ccccc1)C(C(=O)C(F)(F)F)c1ccc[nH]1
InChIInChI=1S/C16H16F3NO/c1-11(10-12-6-3-2-4-7-12)14(13-8-5-9-20-13)15(21)16(17,18)19/h2-9,11,14,20H,10H2,1H3
InChIKeyRYNABYKIZAEVOV-UHFFFAOYSA-N
MW295.30 g/mol
LogP4.11
Rot. Bonds5

About 1,1,1-trifluoro-4-methyl-5-phenyl-3-(1H-pyrrol-2-yl)pentan-2-one

1,1,1-trifluoro-4-methyl-5-phenyl-3-(1H-pyrrol-2-yl)pentan-2-one (PubChem CID 90991798) has the molecular formula C16H16F3NO and a molecular weight of 295.30 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-methyl-5-phenyl-3-(1H-pyrrol-2-yl)pentan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-methyl-5-phenyl-3-(1H-pyrrol-2-yl)pentan-2-one
PubChem CID90991798
Molecular FormulaC16H16F3NO
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name1,1,1-trifluoro-4-methyl-5-phenyl-3-(1H-pyrrol-2-yl)pentan-2-one
SMILESCC(Cc1ccccc1)C(C(=O)C(F)(F)F)c1ccc[nH]1
InChIInChI=1S/C16H16F3NO/c1-11(10-12-6-3-2-4-7-12)14(13-8-5-9-20-13)15(21)16(17,18)19/h2-9,11,14,20H,10H2,1H3
InChIKeyRYNABYKIZAEVOV-UHFFFAOYSA-N
XLogP4.11
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-methyl-5-phenyl-3-(1H-pyrrol-2-yl)pentan-2-one?
The IUPAC name of 1,1,1-trifluoro-4-methyl-5-phenyl-3-(1H-pyrrol-2-yl)pentan-2-one (CID 90991798) is 1,1,1-trifluoro-4-methyl-5-phenyl-3-(1H-pyrrol-2-yl)pentan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-methyl-5-phenyl-3-(1H-pyrrol-2-yl)pentan-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-methyl-5-phenyl-3-(1H-pyrrol-2-yl)pentan-2-one is CC(Cc1ccccc1)C(C(=O)C(F)(F)F)c1ccc[nH]1.
What is the InChIKey of 1,1,1-trifluoro-4-methyl-5-phenyl-3-(1H-pyrrol-2-yl)pentan-2-one?
The InChIKey is RYNABYKIZAEVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO/c1-11(10-12-6-3-2-4-7-12)14(13-8-5-9-20-13)15(21)16(17,18)19/h2-9,11,14,20H,10H2,1H3.
What are the key properties of 1,1,1-trifluoro-4-methyl-5-phenyl-3-(1H-pyrrol-2-yl)pentan-2-one?
1,1,1-trifluoro-4-methyl-5-phenyl-3-(1H-pyrrol-2-yl)pentan-2-one has a molecular weight of 295.30 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-methyl-5-phenyl-3-(1H-pyrrol-2-yl)pentan-2-one is sourced from PubChem (CID 90991798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).