(2,2,2-trifluoroacetyl) 4-pyrrol-1-ylbutanoate

C10H10F3NO3 — CID 142653340

IUPAC(2,2,2-trifluoroacetyl) 4-pyrrol-1-ylbutanoate
SMILESO=C(CCCn1cccc1)OC(=O)C(F)(F)F
InChIInChI=1S/C10H10F3NO3/c11-10(12,13)9(16)17-8(15)4-3-7-14-5-1-2-6-14/h1-2,5-6H,3-4,7H2
InChIKeyYSUMEYXPMYUEOO-UHFFFAOYSA-N
MW249.19 g/mol
LogP1.90
Rot. Bonds4

About (2,2,2-trifluoroacetyl) 4-pyrrol-1-ylbutanoate

(2,2,2-trifluoroacetyl) 4-pyrrol-1-ylbutanoate (PubChem CID 142653340) has the molecular formula C10H10F3NO3 and a molecular weight of 249.19 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 4-pyrrol-1-ylbutanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 4-pyrrol-1-ylbutanoate
PubChem CID142653340
Molecular FormulaC10H10F3NO3
Molecular Weight249.19 g/mol
Exact Mass249.06
IUPAC Name(2,2,2-trifluoroacetyl) 4-pyrrol-1-ylbutanoate
SMILESO=C(CCCn1cccc1)OC(=O)C(F)(F)F
InChIInChI=1S/C10H10F3NO3/c11-10(12,13)9(16)17-8(15)4-3-7-14-5-1-2-6-14/h1-2,5-6H,3-4,7H2
InChIKeyYSUMEYXPMYUEOO-UHFFFAOYSA-N
XLogP1.90
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2,2,2-trifluoroacetyl) decanoate
CID 18429126
(2,2,2-trifluoroacetyl) nonanoate
CID 18429125
(2,2,2-trifluoroacetyl) 4-(methylamino)butanoate
CID 166692390
(2,2,2-trifluoroacetyl) 3-chloropropanoate
CID 154350326
(2,2,2-trifluoroacetyl) 3,3,3-trifluoropropanoate
CID 91252797
(2-iodoacetyl) 2,2,2-trifluoroacetate
CID 87858141
(E)-3-ethyl-6-pyrrol-1-ylhex-2-enal
CID 135042084
bis(1,1,3,3,3-pentafluoroprop-1-en-2-yl) pentanedioate
CID 101472859
dichloromethane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 23148895
(2,2,2-trifluoroacetyl) 3-[4-[4-(3-phenylpropoxy)phenyl]piperidin-1-yl]propanoate
CID 87179774
2-(oxomethylidene)-7-pyrrol-1-ylheptanoic acid
CID 22415349
(2,2,2-trifluoroacetyl) 5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 174413869

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 4-pyrrol-1-ylbutanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 4-pyrrol-1-ylbutanoate (CID 142653340) is (2,2,2-trifluoroacetyl) 4-pyrrol-1-ylbutanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 4-pyrrol-1-ylbutanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 4-pyrrol-1-ylbutanoate is O=C(CCCn1cccc1)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) 4-pyrrol-1-ylbutanoate?
The InChIKey is YSUMEYXPMYUEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO3/c11-10(12,13)9(16)17-8(15)4-3-7-14-5-1-2-6-14/h1-2,5-6H,3-4,7H2.
What are the key properties of (2,2,2-trifluoroacetyl) 4-pyrrol-1-ylbutanoate?
(2,2,2-trifluoroacetyl) 4-pyrrol-1-ylbutanoate has a molecular weight of 249.19 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 4-pyrrol-1-ylbutanoate is sourced from PubChem (CID 142653340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).