2-(4,5-difluoro-1H-pyrrol-2-yl)ethyl formate

C7H7F2NO2 — CID 174734781

IUPAC2-(4,5-difluoro-1H-pyrrol-2-yl)ethyl formate
SMILESO=COCCc1cc(F)c(F)[nH]1
InChIInChI=1S/C7H7F2NO2/c8-6-3-5(10-7(6)9)1-2-12-4-11/h3-4,10H,1-2H2
InChIKeyIRWSSECMUIFADO-UHFFFAOYSA-N
MW175.13 g/mol
LogP1.01
Rot. Bonds4

About 2-(4,5-difluoro-1H-pyrrol-2-yl)ethyl formate

2-(4,5-difluoro-1H-pyrrol-2-yl)ethyl formate (PubChem CID 174734781) has the molecular formula C7H7F2NO2 and a molecular weight of 175.13 g/mol. Its IUPAC name is 2-(4,5-difluoro-1H-pyrrol-2-yl)ethyl formate.

Molecular Properties

Compound Name2-(4,5-difluoro-1H-pyrrol-2-yl)ethyl formate
PubChem CID174734781
Molecular FormulaC7H7F2NO2
Molecular Weight175.13 g/mol
Exact Mass175.04
IUPAC Name2-(4,5-difluoro-1H-pyrrol-2-yl)ethyl formate
SMILESO=COCCc1cc(F)c(F)[nH]1
InChIInChI=1S/C7H7F2NO2/c8-6-3-5(10-7(6)9)1-2-12-4-11/h3-4,10H,1-2H2
InChIKeyIRWSSECMUIFADO-UHFFFAOYSA-N
XLogP1.01
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.13
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-difluoro-1H-pyrrol-2-yl)ethyl formate?
The IUPAC name of 2-(4,5-difluoro-1H-pyrrol-2-yl)ethyl formate (CID 174734781) is 2-(4,5-difluoro-1H-pyrrol-2-yl)ethyl formate.
What is the SMILES notation for 2-(4,5-difluoro-1H-pyrrol-2-yl)ethyl formate?
The canonical SMILES for 2-(4,5-difluoro-1H-pyrrol-2-yl)ethyl formate is O=COCCc1cc(F)c(F)[nH]1.
What is the InChIKey of 2-(4,5-difluoro-1H-pyrrol-2-yl)ethyl formate?
The InChIKey is IRWSSECMUIFADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F2NO2/c8-6-3-5(10-7(6)9)1-2-12-4-11/h3-4,10H,1-2H2.
What are the key properties of 2-(4,5-difluoro-1H-pyrrol-2-yl)ethyl formate?
2-(4,5-difluoro-1H-pyrrol-2-yl)ethyl formate has a molecular weight of 175.13 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-difluoro-1H-pyrrol-2-yl)ethyl formate is sourced from PubChem (CID 174734781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).