3-(3,5-ditert-butyl-4-fluorophenyl)-1-(1H-pyrrol-2-yl)propan-1-one

C21H28FNO — CID 122418498

IUPAC3-(3,5-ditert-butyl-4-fluorophenyl)-1-(1H-pyrrol-2-yl)propan-1-one
SMILESCC(C)(C)c1cc(CCC(=O)c2ccc[nH]2)cc(C(C)(C)C)c1F
InChIInChI=1S/C21H28FNO/c1-20(2,3)15-12-14(13-16(19(15)22)21(4,5)6)9-10-18(24)17-8-7-11-23-17/h7-8,11-13,23H,9-10H2,1-6H3
InChIKeyPRJIJBXDJLEFFV-UHFFFAOYSA-N
MW329.46 g/mol
LogP5.56
Rot. Bonds4

About 3-(3,5-ditert-butyl-4-fluorophenyl)-1-(1H-pyrrol-2-yl)propan-1-one

3-(3,5-ditert-butyl-4-fluorophenyl)-1-(1H-pyrrol-2-yl)propan-1-one (PubChem CID 122418498) has the molecular formula C21H28FNO and a molecular weight of 329.46 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-fluorophenyl)-1-(1H-pyrrol-2-yl)propan-1-one.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-fluorophenyl)-1-(1H-pyrrol-2-yl)propan-1-one
PubChem CID122418498
Molecular FormulaC21H28FNO
Molecular Weight329.46 g/mol
Exact Mass329.22
IUPAC Name3-(3,5-ditert-butyl-4-fluorophenyl)-1-(1H-pyrrol-2-yl)propan-1-one
SMILESCC(C)(C)c1cc(CCC(=O)c2ccc[nH]2)cc(C(C)(C)C)c1F
InChIInChI=1S/C21H28FNO/c1-20(2,3)15-12-14(13-16(19(15)22)21(4,5)6)9-10-18(24)17-8-7-11-23-17/h7-8,11-13,23H,9-10H2,1-6H3
InChIKeyPRJIJBXDJLEFFV-UHFFFAOYSA-N
XLogP5.56
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.46
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-fluorophenyl)-1-(1H-pyrrol-2-yl)propan-1-one?
The IUPAC name of 3-(3,5-ditert-butyl-4-fluorophenyl)-1-(1H-pyrrol-2-yl)propan-1-one (CID 122418498) is 3-(3,5-ditert-butyl-4-fluorophenyl)-1-(1H-pyrrol-2-yl)propan-1-one.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-fluorophenyl)-1-(1H-pyrrol-2-yl)propan-1-one?
The canonical SMILES for 3-(3,5-ditert-butyl-4-fluorophenyl)-1-(1H-pyrrol-2-yl)propan-1-one is CC(C)(C)c1cc(CCC(=O)c2ccc[nH]2)cc(C(C)(C)C)c1F.
What is the InChIKey of 3-(3,5-ditert-butyl-4-fluorophenyl)-1-(1H-pyrrol-2-yl)propan-1-one?
The InChIKey is PRJIJBXDJLEFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FNO/c1-20(2,3)15-12-14(13-16(19(15)22)21(4,5)6)9-10-18(24)17-8-7-11-23-17/h7-8,11-13,23H,9-10H2,1-6H3.
What are the key properties of 3-(3,5-ditert-butyl-4-fluorophenyl)-1-(1H-pyrrol-2-yl)propan-1-one?
3-(3,5-ditert-butyl-4-fluorophenyl)-1-(1H-pyrrol-2-yl)propan-1-one has a molecular weight of 329.46 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-fluorophenyl)-1-(1H-pyrrol-2-yl)propan-1-one is sourced from PubChem (CID 122418498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).