1,1,1,5,5,5-hexafluoro-2,4-bis(1H-pyrrol-3-yl)pentan-3-one

C13H10F6N2O — CID 140967876

IUPAC1,1,1,5,5,5-hexafluoro-2,4-bis(1H-pyrrol-3-yl)pentan-3-one
SMILESO=C(C(c1cc[nH]c1)C(F)(F)F)C(c1cc[nH]c1)C(F)(F)F
InChIInChI=1S/C13H10F6N2O/c14-12(15,16)9(7-1-3-20-5-7)11(22)10(13(17,18)19)8-2-4-21-6-8/h1-6,9-10,20-21H
InChIKeyNJIWRYBFIVOQLU-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.90
Rot. Bonds4

About 1,1,1,5,5,5-hexafluoro-2,4-bis(1H-pyrrol-3-yl)pentan-3-one

1,1,1,5,5,5-hexafluoro-2,4-bis(1H-pyrrol-3-yl)pentan-3-one (PubChem CID 140967876) has the molecular formula C13H10F6N2O and a molecular weight of 324.22 g/mol. Its IUPAC name is 1,1,1,5,5,5-hexafluoro-2,4-bis(1H-pyrrol-3-yl)pentan-3-one.

Molecular Properties

Compound Name1,1,1,5,5,5-hexafluoro-2,4-bis(1H-pyrrol-3-yl)pentan-3-one
PubChem CID140967876
Molecular FormulaC13H10F6N2O
Molecular Weight324.22 g/mol
Exact Mass324.07
IUPAC Name1,1,1,5,5,5-hexafluoro-2,4-bis(1H-pyrrol-3-yl)pentan-3-one
SMILESO=C(C(c1cc[nH]c1)C(F)(F)F)C(c1cc[nH]c1)C(F)(F)F
InChIInChI=1S/C13H10F6N2O/c14-12(15,16)9(7-1-3-20-5-7)11(22)10(13(17,18)19)8-2-4-21-6-8/h1-6,9-10,20-21H
InChIKeyNJIWRYBFIVOQLU-UHFFFAOYSA-N
XLogP3.90
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

2,2,2-trifluoro-1-(1H-pyrrol-3-yl)ethanamine
CID 82280266
2,4-bis(4-aminophenyl)-1,1,1,5,5,5-hexafluoropentan-3-one
CID 151270804
2,2,2-trifluoro-N,N-dimethyl-1-(1H-pyrrol-3-yl)ethanamine
CID 116914360
2,3-diamino-3-(1H-pyrrol-3-yl)propanoic acid
CID 116942235
3-(1,3-dichloro-3,3-difluoropropyl)-1H-pyrrole
CID 150047183
(2R)-2-methoxy-2-(1H-pyrrol-3-yl)acetic acid
CID 170443503
4-[dimethylamino(1H-pyrrol-3-yl)methyl]benzoic acid
CID 116908445
N'-methyl-2-(1H-pyrrol-3-yl)propanehydrazide
CID 116847036
2-acetamido-2-(1H-pyrrol-3-yl)acetic acid
CID 14212860
[4-fluoro-3-(trifluoromethyl)phenyl]-(1H-pyrrol-3-yl)methanol
CID 55229452
2-[methylamino(1H-pyrrol-3-yl)methyl]butanoic acid
CID 116959709
3-[amino(1H-pyrrol-3-yl)methyl]benzoic acid
CID 116938715

Frequently Asked Questions

What is the IUPAC name of 1,1,1,5,5,5-hexafluoro-2,4-bis(1H-pyrrol-3-yl)pentan-3-one?
The IUPAC name of 1,1,1,5,5,5-hexafluoro-2,4-bis(1H-pyrrol-3-yl)pentan-3-one (CID 140967876) is 1,1,1,5,5,5-hexafluoro-2,4-bis(1H-pyrrol-3-yl)pentan-3-one.
What is the SMILES notation for 1,1,1,5,5,5-hexafluoro-2,4-bis(1H-pyrrol-3-yl)pentan-3-one?
The canonical SMILES for 1,1,1,5,5,5-hexafluoro-2,4-bis(1H-pyrrol-3-yl)pentan-3-one is O=C(C(c1cc[nH]c1)C(F)(F)F)C(c1cc[nH]c1)C(F)(F)F.
What is the InChIKey of 1,1,1,5,5,5-hexafluoro-2,4-bis(1H-pyrrol-3-yl)pentan-3-one?
The InChIKey is NJIWRYBFIVOQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F6N2O/c14-12(15,16)9(7-1-3-20-5-7)11(22)10(13(17,18)19)8-2-4-21-6-8/h1-6,9-10,20-21H.
What are the key properties of 1,1,1,5,5,5-hexafluoro-2,4-bis(1H-pyrrol-3-yl)pentan-3-one?
1,1,1,5,5,5-hexafluoro-2,4-bis(1H-pyrrol-3-yl)pentan-3-one has a molecular weight of 324.22 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,5,5,5-hexafluoro-2,4-bis(1H-pyrrol-3-yl)pentan-3-one is sourced from PubChem (CID 140967876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).