(2,3,4,5,6-pentafluorophenyl) 2-(1-benzylpyrrol-2-yl)acetate

C19H12F5NO2 — CID 154710673

IUPAC(2,3,4,5,6-pentafluorophenyl) 2-(1-benzylpyrrol-2-yl)acetate
SMILESO=C(Cc1cccn1Cc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H12F5NO2/c20-14-15(21)17(23)19(18(24)16(14)22)27-13(26)9-12-7-4-8-25(12)10-11-5-2-1-3-6-11/h1-8H,9-10H2
InChIKeyZBXHFDIBMOIIKF-UHFFFAOYSA-N
MW381.30 g/mol
LogP4.38
Rot. Bonds5

About (2,3,4,5,6-pentafluorophenyl) 2-(1-benzylpyrrol-2-yl)acetate

(2,3,4,5,6-pentafluorophenyl) 2-(1-benzylpyrrol-2-yl)acetate (PubChem CID 154710673) has the molecular formula C19H12F5NO2 and a molecular weight of 381.30 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2-(1-benzylpyrrol-2-yl)acetate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 2-(1-benzylpyrrol-2-yl)acetate
PubChem CID154710673
Molecular FormulaC19H12F5NO2
Molecular Weight381.30 g/mol
Exact Mass381.08
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 2-(1-benzylpyrrol-2-yl)acetate
SMILESO=C(Cc1cccn1Cc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H12F5NO2/c20-14-15(21)17(23)19(18(24)16(14)22)27-13(26)9-12-7-4-8-25(12)10-11-5-2-1-3-6-11/h1-8H,9-10H2
InChIKeyZBXHFDIBMOIIKF-UHFFFAOYSA-N
XLogP4.38
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-(1-benzylpyrrol-2-yl)acetate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-(1-benzylpyrrol-2-yl)acetate (CID 154710673) is (2,3,4,5,6-pentafluorophenyl) 2-(1-benzylpyrrol-2-yl)acetate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2-(1-benzylpyrrol-2-yl)acetate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-(1-benzylpyrrol-2-yl)acetate is O=C(Cc1cccn1Cc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2-(1-benzylpyrrol-2-yl)acetate?
The InChIKey is ZBXHFDIBMOIIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F5NO2/c20-14-15(21)17(23)19(18(24)16(14)22)27-13(26)9-12-7-4-8-25(12)10-11-5-2-1-3-6-11/h1-8H,9-10H2.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2-(1-benzylpyrrol-2-yl)acetate?
(2,3,4,5,6-pentafluorophenyl) 2-(1-benzylpyrrol-2-yl)acetate has a molecular weight of 381.30 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 2-(1-benzylpyrrol-2-yl)acetate is sourced from PubChem (CID 154710673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).