4-bromo-1-(ethoxymethyl)-2-methyl-5-(trifluoromethyl)pyrrole-3-carbonitrile

C10H10BrF3N2O — CID 139221120

IUPAC4-bromo-1-(ethoxymethyl)-2-methyl-5-(trifluoromethyl)pyrrole-3-carbonitrile
SMILESCCOCn1c(C)c(C#N)c(Br)c1C(F)(F)F
InChIInChI=1S/C10H10BrF3N2O/c1-3-17-5-16-6(2)7(4-15)8(11)9(16)10(12,13)14/h3,5H2,1-2H3
InChIKeyBFPNNXYZINIATH-UHFFFAOYSA-N
MW311.10 g/mol
LogP3.44
Rot. Bonds3

About 4-bromo-1-(ethoxymethyl)-2-methyl-5-(trifluoromethyl)pyrrole-3-carbonitrile

4-bromo-1-(ethoxymethyl)-2-methyl-5-(trifluoromethyl)pyrrole-3-carbonitrile (PubChem CID 139221120) has the molecular formula C10H10BrF3N2O and a molecular weight of 311.10 g/mol. Its IUPAC name is 4-bromo-1-(ethoxymethyl)-2-methyl-5-(trifluoromethyl)pyrrole-3-carbonitrile.

Molecular Properties

Compound Name4-bromo-1-(ethoxymethyl)-2-methyl-5-(trifluoromethyl)pyrrole-3-carbonitrile
PubChem CID139221120
Molecular FormulaC10H10BrF3N2O
Molecular Weight311.10 g/mol
Exact Mass309.99
IUPAC Name4-bromo-1-(ethoxymethyl)-2-methyl-5-(trifluoromethyl)pyrrole-3-carbonitrile
SMILESCCOCn1c(C)c(C#N)c(Br)c1C(F)(F)F
InChIInChI=1S/C10H10BrF3N2O/c1-3-17-5-16-6(2)7(4-15)8(11)9(16)10(12,13)14/h3,5H2,1-2H3
InChIKeyBFPNNXYZINIATH-UHFFFAOYSA-N
XLogP3.44
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.10
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(ethoxymethyl)-2-methyl-5-(trifluoromethyl)pyrrole-3-carbonitrile?
The IUPAC name of 4-bromo-1-(ethoxymethyl)-2-methyl-5-(trifluoromethyl)pyrrole-3-carbonitrile (CID 139221120) is 4-bromo-1-(ethoxymethyl)-2-methyl-5-(trifluoromethyl)pyrrole-3-carbonitrile.
What is the SMILES notation for 4-bromo-1-(ethoxymethyl)-2-methyl-5-(trifluoromethyl)pyrrole-3-carbonitrile?
The canonical SMILES for 4-bromo-1-(ethoxymethyl)-2-methyl-5-(trifluoromethyl)pyrrole-3-carbonitrile is CCOCn1c(C)c(C#N)c(Br)c1C(F)(F)F.
What is the InChIKey of 4-bromo-1-(ethoxymethyl)-2-methyl-5-(trifluoromethyl)pyrrole-3-carbonitrile?
The InChIKey is BFPNNXYZINIATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF3N2O/c1-3-17-5-16-6(2)7(4-15)8(11)9(16)10(12,13)14/h3,5H2,1-2H3.
What are the key properties of 4-bromo-1-(ethoxymethyl)-2-methyl-5-(trifluoromethyl)pyrrole-3-carbonitrile?
4-bromo-1-(ethoxymethyl)-2-methyl-5-(trifluoromethyl)pyrrole-3-carbonitrile has a molecular weight of 311.10 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(ethoxymethyl)-2-methyl-5-(trifluoromethyl)pyrrole-3-carbonitrile is sourced from PubChem (CID 139221120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).