3-(difluoromethyl)-1-methylpyrrole

C6H7F2N — CID 76529725

IUPAC3-(difluoromethyl)-1-methylpyrrole
SMILESCn1ccc(C(F)F)c1
InChIInChI=1S/C6H7F2N/c1-9-3-2-5(4-9)6(7)8/h2-4,6H,1H3
InChIKeyJPEVRBWZFGOQMV-UHFFFAOYSA-N
MW131.12 g/mol
LogP1.96
Rot. Bonds1

About 3-(difluoromethyl)-1-methylpyrrole

3-(difluoromethyl)-1-methylpyrrole (PubChem CID 76529725) has the molecular formula C6H7F2N and a molecular weight of 131.12 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-methylpyrrole.

Molecular Properties

Compound Name3-(difluoromethyl)-1-methylpyrrole
PubChem CID76529725
Molecular FormulaC6H7F2N
Molecular Weight131.12 g/mol
Exact Mass131.05
IUPAC Name3-(difluoromethyl)-1-methylpyrrole
SMILESCn1ccc(C(F)F)c1
InChIInChI=1S/C6H7F2N/c1-9-3-2-5(4-9)6(7)8/h2-4,6H,1H3
InChIKeyJPEVRBWZFGOQMV-UHFFFAOYSA-N
XLogP1.96
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.12
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-methylpyrrole?
The IUPAC name of 3-(difluoromethyl)-1-methylpyrrole (CID 76529725) is 3-(difluoromethyl)-1-methylpyrrole.
What is the SMILES notation for 3-(difluoromethyl)-1-methylpyrrole?
The canonical SMILES for 3-(difluoromethyl)-1-methylpyrrole is Cn1ccc(C(F)F)c1.
What is the InChIKey of 3-(difluoromethyl)-1-methylpyrrole?
The InChIKey is JPEVRBWZFGOQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F2N/c1-9-3-2-5(4-9)6(7)8/h2-4,6H,1H3.
What are the key properties of 3-(difluoromethyl)-1-methylpyrrole?
3-(difluoromethyl)-1-methylpyrrole has a molecular weight of 131.12 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-methylpyrrole is sourced from PubChem (CID 76529725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).