2,2,2-trifluoro-1-(1-propan-2-ylpyrrol-2-yl)ethanone

C9H10F3NO — CID 45081000

IUPAC2,2,2-trifluoro-1-(1-propan-2-ylpyrrol-2-yl)ethanone
SMILESCC(C)n1cccc1C(=O)C(F)(F)F
InChIInChI=1S/C9H10F3NO/c1-6(2)13-5-3-4-7(13)8(14)9(10,11)12/h3-6H,1-2H3
InChIKeyKBVYSBJENVPFSZ-UHFFFAOYSA-N
MW205.18 g/mol
LogP2.81
Rot. Bonds2

About 2,2,2-trifluoro-1-(1-propan-2-ylpyrrol-2-yl)ethanone

2,2,2-trifluoro-1-(1-propan-2-ylpyrrol-2-yl)ethanone (PubChem CID 45081000) has the molecular formula C9H10F3NO and a molecular weight of 205.18 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(1-propan-2-ylpyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(1-propan-2-ylpyrrol-2-yl)ethanone
PubChem CID45081000
Molecular FormulaC9H10F3NO
Molecular Weight205.18 g/mol
Exact Mass205.07
IUPAC Name2,2,2-trifluoro-1-(1-propan-2-ylpyrrol-2-yl)ethanone
SMILESCC(C)n1cccc1C(=O)C(F)(F)F
InChIInChI=1S/C9H10F3NO/c1-6(2)13-5-3-4-7(13)8(14)9(10,11)12/h3-6H,1-2H3
InChIKeyKBVYSBJENVPFSZ-UHFFFAOYSA-N
XLogP2.81
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.18
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(1-propan-2-ylpyrrol-2-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(1-propan-2-ylpyrrol-2-yl)ethanone (CID 45081000) is 2,2,2-trifluoro-1-(1-propan-2-ylpyrrol-2-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(1-propan-2-ylpyrrol-2-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(1-propan-2-ylpyrrol-2-yl)ethanone is CC(C)n1cccc1C(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-(1-propan-2-ylpyrrol-2-yl)ethanone?
The InChIKey is KBVYSBJENVPFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO/c1-6(2)13-5-3-4-7(13)8(14)9(10,11)12/h3-6H,1-2H3.
What are the key properties of 2,2,2-trifluoro-1-(1-propan-2-ylpyrrol-2-yl)ethanone?
2,2,2-trifluoro-1-(1-propan-2-ylpyrrol-2-yl)ethanone has a molecular weight of 205.18 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(1-propan-2-ylpyrrol-2-yl)ethanone is sourced from PubChem (CID 45081000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).