3,3-difluoro-1-phenyl-2-prop-1-enyl-2H-pyrrole

C13H13F2N — CID 175891699

IUPAC3,3-difluoro-1-phenyl-2-prop-1-enyl-2H-pyrrole
SMILESCC=CC1N(c2ccccc2)C=CC1(F)F
InChIInChI=1S/C13H13F2N/c1-2-6-12-13(14,15)9-10-16(12)11-7-4-3-5-8-11/h2-10,12H,1H3
InChIKeyLVLZSYDAZZSKQT-UHFFFAOYSA-N
MW221.25 g/mol
LogP3.60
Rot. Bonds2

About 3,3-difluoro-1-phenyl-2-prop-1-enyl-2H-pyrrole

3,3-difluoro-1-phenyl-2-prop-1-enyl-2H-pyrrole (PubChem CID 175891699) has the molecular formula C13H13F2N and a molecular weight of 221.25 g/mol. Its IUPAC name is 3,3-difluoro-1-phenyl-2-prop-1-enyl-2H-pyrrole.

Molecular Properties

Compound Name3,3-difluoro-1-phenyl-2-prop-1-enyl-2H-pyrrole
PubChem CID175891699
Molecular FormulaC13H13F2N
Molecular Weight221.25 g/mol
Exact Mass221.10
IUPAC Name3,3-difluoro-1-phenyl-2-prop-1-enyl-2H-pyrrole
SMILESCC=CC1N(c2ccccc2)C=CC1(F)F
InChIInChI=1S/C13H13F2N/c1-2-6-12-13(14,15)9-10-16(12)11-7-4-3-5-8-11/h2-10,12H,1H3
InChIKeyLVLZSYDAZZSKQT-UHFFFAOYSA-N
XLogP3.60
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-phenyl-2-prop-1-enyl-2H-pyrrole?
The IUPAC name of 3,3-difluoro-1-phenyl-2-prop-1-enyl-2H-pyrrole (CID 175891699) is 3,3-difluoro-1-phenyl-2-prop-1-enyl-2H-pyrrole.
What is the SMILES notation for 3,3-difluoro-1-phenyl-2-prop-1-enyl-2H-pyrrole?
The canonical SMILES for 3,3-difluoro-1-phenyl-2-prop-1-enyl-2H-pyrrole is CC=CC1N(c2ccccc2)C=CC1(F)F.
What is the InChIKey of 3,3-difluoro-1-phenyl-2-prop-1-enyl-2H-pyrrole?
The InChIKey is LVLZSYDAZZSKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N/c1-2-6-12-13(14,15)9-10-16(12)11-7-4-3-5-8-11/h2-10,12H,1H3.
What are the key properties of 3,3-difluoro-1-phenyl-2-prop-1-enyl-2H-pyrrole?
3,3-difluoro-1-phenyl-2-prop-1-enyl-2H-pyrrole has a molecular weight of 221.25 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-phenyl-2-prop-1-enyl-2H-pyrrole is sourced from PubChem (CID 175891699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).