(E)-1,1,1-trifluoro-4-(1-methylpyrrol-2-yl)but-3-en-2-one

C9H8F3NO — CID 10976557

IUPAC(E)-1,1,1-trifluoro-4-(1-methylpyrrol-2-yl)but-3-en-2-one
SMILESCn1cccc1/C=C/C(=O)C(F)(F)F
InChIInChI=1S/C9H8F3NO/c1-13-6-2-3-7(13)4-5-8(14)9(10,11)12/h2-6H,1H3/b5-4+
InChIKeyQISSFQHXTXJMRH-SNAWJCMRSA-N
MW203.16 g/mol
LogP2.17
Rot. Bonds2

About (E)-1,1,1-trifluoro-4-(1-methylpyrrol-2-yl)but-3-en-2-one

(E)-1,1,1-trifluoro-4-(1-methylpyrrol-2-yl)but-3-en-2-one (PubChem CID 10976557) has the molecular formula C9H8F3NO and a molecular weight of 203.16 g/mol. Its IUPAC name is (E)-1,1,1-trifluoro-4-(1-methylpyrrol-2-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-1,1,1-trifluoro-4-(1-methylpyrrol-2-yl)but-3-en-2-one
PubChem CID10976557
Molecular FormulaC9H8F3NO
Molecular Weight203.16 g/mol
Exact Mass203.06
IUPAC Name(E)-1,1,1-trifluoro-4-(1-methylpyrrol-2-yl)but-3-en-2-one
SMILESCn1cccc1/C=C/C(=O)C(F)(F)F
InChIInChI=1S/C9H8F3NO/c1-13-6-2-3-7(13)4-5-8(14)9(10,11)12/h2-6H,1H3/b5-4+
InChIKeyQISSFQHXTXJMRH-SNAWJCMRSA-N
XLogP2.17
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.16
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 61240
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CID 6235482
1,2-Dimethyl-1H-pyrrole
CID 3826198
(2E,5E)-2,5-Bis((1-methyl-1H-pyrrol-2-yl)methylene)cyclopentanone
CID 6386612
3-(1-methylpyrrol-2-yl)prop-2-enoic Acid
CID 4962308
2,2,2-Trifluoro-1-(1-methyl-1H-pyrrol-2-yl)ethanone
CID 9118363
1H-Pyrrole, 1-methyl-2-(tridecafluorohexyl)-
CID 11741617
1H-Pyrrole, ethylmethyl-
CID 529076
1H-Pyrrole-2-methanamine, N,N,1-trimethyl-
CID 92023
1-(1-ethenyl-1H-pyrrol-2-yl)ethan-1-one
CID 10678292
(3E)-4-(pyridin-2-yl)but-3-en-2-one
CID 11159386

Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1-trifluoro-4-(1-methylpyrrol-2-yl)but-3-en-2-one?
The IUPAC name of (E)-1,1,1-trifluoro-4-(1-methylpyrrol-2-yl)but-3-en-2-one (CID 10976557) is (E)-1,1,1-trifluoro-4-(1-methylpyrrol-2-yl)but-3-en-2-one.
What is the SMILES notation for (E)-1,1,1-trifluoro-4-(1-methylpyrrol-2-yl)but-3-en-2-one?
The canonical SMILES for (E)-1,1,1-trifluoro-4-(1-methylpyrrol-2-yl)but-3-en-2-one is Cn1cccc1/C=C/C(=O)C(F)(F)F.
What is the InChIKey of (E)-1,1,1-trifluoro-4-(1-methylpyrrol-2-yl)but-3-en-2-one?
The InChIKey is QISSFQHXTXJMRH-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H8F3NO/c1-13-6-2-3-7(13)4-5-8(14)9(10,11)12/h2-6H,1H3/b5-4+.
What are the key properties of (E)-1,1,1-trifluoro-4-(1-methylpyrrol-2-yl)but-3-en-2-one?
(E)-1,1,1-trifluoro-4-(1-methylpyrrol-2-yl)but-3-en-2-one has a molecular weight of 203.16 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1-trifluoro-4-(1-methylpyrrol-2-yl)but-3-en-2-one is sourced from PubChem (CID 10976557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).