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

C13H14F2N2O — CID 174533639

IUPAC1,5-difluoro-2,4-bis(1H-pyrrol-2-yl)pentan-3-one
SMILESO=C(C(CF)c1ccc[nH]1)C(CF)c1ccc[nH]1
InChIInChI=1S/C13H14F2N2O/c14-7-9(11-3-1-5-16-11)13(18)10(8-15)12-4-2-6-17-12/h1-6,9-10,16-17H,7-8H2
InChIKeyRBKPOPRHOSYTMT-UHFFFAOYSA-N
MW252.26 g/mol
LogP2.72
Rot. Bonds6

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

1,5-difluoro-2,4-bis(1H-pyrrol-2-yl)pentan-3-one (PubChem CID 174533639) has the molecular formula C13H14F2N2O and a molecular weight of 252.26 g/mol. Its IUPAC name is 1,5-difluoro-2,4-bis(1H-pyrrol-2-yl)pentan-3-one.

Molecular Properties

Compound Name1,5-difluoro-2,4-bis(1H-pyrrol-2-yl)pentan-3-one
PubChem CID174533639
Molecular FormulaC13H14F2N2O
Molecular Weight252.26 g/mol
Exact Mass252.11
IUPAC Name1,5-difluoro-2,4-bis(1H-pyrrol-2-yl)pentan-3-one
SMILESO=C(C(CF)c1ccc[nH]1)C(CF)c1ccc[nH]1
InChIInChI=1S/C13H14F2N2O/c14-7-9(11-3-1-5-16-11)13(18)10(8-15)12-4-2-6-17-12/h1-6,9-10,16-17H,7-8H2
InChIKeyRBKPOPRHOSYTMT-UHFFFAOYSA-N
XLogP2.72
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

(E)-1-Phenyl-3-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 5929854
2,2'-(2,2,3,3,4,4,4-Heptafluorobutane-1,1-diyl)di(1H-pyrrole)
CID 10470855
(E)-1-(4-fluorophenyl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 5738076
2,6-Bis(1H-pyrrol-2-ylmethylene)cyclohexan-1-one
CID 6445552
2-(1H-pyrrole-2-carbonyl)-1H-pyrrole
CID 255663
(2E,5E)-2,5-bis(1H-pyrrol-2-ylmethylidene)cyclopentan-1-one
CID 76321111
1-(1H-Pyrrol-2-yl)propan-2-one
CID 22507249
Phenacyl-azole
CID 57276670
3-(1H-pyrrol-2-yl)cyclohex-2-en-1-one
CID 83529110
2,2,2-trifluoro-1,1-bis(1H-pyrrol-2-yl)ethane
CID 9815762
1-(5-(2,2-difluoro-1-phenylvinyl)-1H-pyrrol-3-yl)ethan-1-one
CID 172643231
1-phenyl-3-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 370298

Frequently Asked Questions

What is the IUPAC name of 1,5-difluoro-2,4-bis(1H-pyrrol-2-yl)pentan-3-one?
The IUPAC name of 1,5-difluoro-2,4-bis(1H-pyrrol-2-yl)pentan-3-one (CID 174533639) is 1,5-difluoro-2,4-bis(1H-pyrrol-2-yl)pentan-3-one.
What is the SMILES notation for 1,5-difluoro-2,4-bis(1H-pyrrol-2-yl)pentan-3-one?
The canonical SMILES for 1,5-difluoro-2,4-bis(1H-pyrrol-2-yl)pentan-3-one is O=C(C(CF)c1ccc[nH]1)C(CF)c1ccc[nH]1.
What is the InChIKey of 1,5-difluoro-2,4-bis(1H-pyrrol-2-yl)pentan-3-one?
The InChIKey is RBKPOPRHOSYTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O/c14-7-9(11-3-1-5-16-11)13(18)10(8-15)12-4-2-6-17-12/h1-6,9-10,16-17H,7-8H2.
What are the key properties of 1,5-difluoro-2,4-bis(1H-pyrrol-2-yl)pentan-3-one?
1,5-difluoro-2,4-bis(1H-pyrrol-2-yl)pentan-3-one has a molecular weight of 252.26 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-difluoro-2,4-bis(1H-pyrrol-2-yl)pentan-3-one is sourced from PubChem (CID 174533639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).