4-(difluoromethyl)-1-methylpyrrole-2-carbaldehyde

C7H7F2NO — CID 84650848

IUPAC4-(difluoromethyl)-1-methylpyrrole-2-carbaldehyde
SMILESCn1cc(C(F)F)cc1C=O
InChIInChI=1S/C7H7F2NO/c1-10-3-5(7(8)9)2-6(10)4-11/h2-4,7H,1H3
InChIKeyVKPWTMVRLWWQCY-UHFFFAOYSA-N
MW159.13 g/mol
LogP1.78
Rot. Bonds2

About 4-(difluoromethyl)-1-methylpyrrole-2-carbaldehyde

4-(difluoromethyl)-1-methylpyrrole-2-carbaldehyde (PubChem CID 84650848) has the molecular formula C7H7F2NO and a molecular weight of 159.13 g/mol. Its IUPAC name is 4-(difluoromethyl)-1-methylpyrrole-2-carbaldehyde.

Molecular Properties

Compound Name4-(difluoromethyl)-1-methylpyrrole-2-carbaldehyde
PubChem CID84650848
Molecular FormulaC7H7F2NO
Molecular Weight159.13 g/mol
Exact Mass159.05
IUPAC Name4-(difluoromethyl)-1-methylpyrrole-2-carbaldehyde
SMILESCn1cc(C(F)F)cc1C=O
InChIInChI=1S/C7H7F2NO/c1-10-3-5(7(8)9)2-6(10)4-11/h2-4,7H,1H3
InChIKeyVKPWTMVRLWWQCY-UHFFFAOYSA-N
XLogP1.78
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.13
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methylpyrrole-2,4-dicarbaldehyde
CID 12676271
4-ethynyl-1-methylpyrrole-2-carbaldehyde
CID 155973810
methane;methoxymethane;1-methylpyrrole-2,4-dicarbaldehyde
CID 143005650
1-methyl-4-oxaldehydoylpyrrole-2-carbaldehyde
CID 144780086
4-(4-bromophenyl)-1-methylpyrrole-2-carbaldehyde
CID 83488779
1-methyl-4-(morpholin-4-ylmethyl)pyrrole-2-carbaldehyde
CID 86650822
4-(2,6-difluorobenzoyl)-1-methylpyrrole-2-carbaldehyde
CID 3728632
1-methyl-4-pentadecylpyrrole-2-carbaldehyde
CID 20503632
5-N-(1,5-dimethylpyrrol-3-yl)-2-N-(5-formyl-1-methylpyrrol-3-yl)-1-methylpyrrole-2,5-dicarboxamide
CID 143099090
1-butyl-4-(1-iodobutyl)pyrrole-2-carbaldehyde
CID 177199568
2-(1-fluoroethyl)-3-methylimidazole-4-carbaldehyde
CID 84763698
1-propan-2-ylpyrrole-2,4-dicarbaldehyde
CID 45096254

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-1-methylpyrrole-2-carbaldehyde?
The IUPAC name of 4-(difluoromethyl)-1-methylpyrrole-2-carbaldehyde (CID 84650848) is 4-(difluoromethyl)-1-methylpyrrole-2-carbaldehyde.
What is the SMILES notation for 4-(difluoromethyl)-1-methylpyrrole-2-carbaldehyde?
The canonical SMILES for 4-(difluoromethyl)-1-methylpyrrole-2-carbaldehyde is Cn1cc(C(F)F)cc1C=O.
What is the InChIKey of 4-(difluoromethyl)-1-methylpyrrole-2-carbaldehyde?
The InChIKey is VKPWTMVRLWWQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F2NO/c1-10-3-5(7(8)9)2-6(10)4-11/h2-4,7H,1H3.
What are the key properties of 4-(difluoromethyl)-1-methylpyrrole-2-carbaldehyde?
4-(difluoromethyl)-1-methylpyrrole-2-carbaldehyde has a molecular weight of 159.13 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-1-methylpyrrole-2-carbaldehyde is sourced from PubChem (CID 84650848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).