1-(2-methylpentyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid

C12H16F3NO2 — CID 62265020

IUPAC1-(2-methylpentyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid
SMILESCCCC(C)Cn1cc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C12H16F3NO2/c1-3-4-8(2)5-16-6-9(11(17)18)10(7-16)12(13,14)15/h6-8H,3-5H2,1-2H3,(H,17,18)
InChIKeyMTXDTBUMIKANMO-UHFFFAOYSA-N
MW263.26 g/mol
LogP3.64
Rot. Bonds5

About 1-(2-methylpentyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid

1-(2-methylpentyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid (PubChem CID 62265020) has the molecular formula C12H16F3NO2 and a molecular weight of 263.26 g/mol. Its IUPAC name is 1-(2-methylpentyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylpentyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid
PubChem CID62265020
Molecular FormulaC12H16F3NO2
Molecular Weight263.26 g/mol
Exact Mass263.11
IUPAC Name1-(2-methylpentyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid
SMILESCCCC(C)Cn1cc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C12H16F3NO2/c1-3-4-8(2)5-16-6-9(11(17)18)10(7-16)12(13,14)15/h6-8H,3-5H2,1-2H3,(H,17,18)
InChIKeyMTXDTBUMIKANMO-UHFFFAOYSA-N
XLogP3.64
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpentyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
The IUPAC name of 1-(2-methylpentyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid (CID 62265020) is 1-(2-methylpentyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(2-methylpentyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(2-methylpentyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid is CCCC(C)Cn1cc(C(=O)O)c(C(F)(F)F)c1.
What is the InChIKey of 1-(2-methylpentyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
The InChIKey is MTXDTBUMIKANMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO2/c1-3-4-8(2)5-16-6-9(11(17)18)10(7-16)12(13,14)15/h6-8H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 1-(2-methylpentyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
1-(2-methylpentyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid has a molecular weight of 263.26 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpentyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 62265020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).