4-(trifluoromethyl)-6-undecan-3-ylpyrimidine-2-carboxylic acid

C17H25F3N2O2 — CID 175897772

IUPAC4-(trifluoromethyl)-6-undecan-3-ylpyrimidine-2-carboxylic acid
SMILESCCCCCCCCC(CC)c1cc(C(F)(F)F)nc(C(=O)O)n1
InChIInChI=1S/C17H25F3N2O2/c1-3-5-6-7-8-9-10-12(4-2)13-11-14(17(18,19)20)22-15(21-13)16(23)24/h11-12H,3-10H2,1-2H3,(H,23,24)
InChIKeyULTUELRWUYBUDA-UHFFFAOYSA-N
MW346.39 g/mol
LogP5.44
Rot. Bonds10

About 4-(trifluoromethyl)-6-undecan-3-ylpyrimidine-2-carboxylic acid

4-(trifluoromethyl)-6-undecan-3-ylpyrimidine-2-carboxylic acid (PubChem CID 175897772) has the molecular formula C17H25F3N2O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 4-(trifluoromethyl)-6-undecan-3-ylpyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(trifluoromethyl)-6-undecan-3-ylpyrimidine-2-carboxylic acid
PubChem CID175897772
Molecular FormulaC17H25F3N2O2
Molecular Weight346.39 g/mol
Exact Mass346.19
IUPAC Name4-(trifluoromethyl)-6-undecan-3-ylpyrimidine-2-carboxylic acid
SMILESCCCCCCCCC(CC)c1cc(C(F)(F)F)nc(C(=O)O)n1
InChIInChI=1S/C17H25F3N2O2/c1-3-5-6-7-8-9-10-12(4-2)13-11-14(17(18,19)20)22-15(21-13)16(23)24/h11-12H,3-10H2,1-2H3,(H,23,24)
InChIKeyULTUELRWUYBUDA-UHFFFAOYSA-N
XLogP5.44
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.39
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)-6-undecan-3-ylpyrimidine-2-carboxylic acid?
The IUPAC name of 4-(trifluoromethyl)-6-undecan-3-ylpyrimidine-2-carboxylic acid (CID 175897772) is 4-(trifluoromethyl)-6-undecan-3-ylpyrimidine-2-carboxylic acid.
What is the SMILES notation for 4-(trifluoromethyl)-6-undecan-3-ylpyrimidine-2-carboxylic acid?
The canonical SMILES for 4-(trifluoromethyl)-6-undecan-3-ylpyrimidine-2-carboxylic acid is CCCCCCCCC(CC)c1cc(C(F)(F)F)nc(C(=O)O)n1.
What is the InChIKey of 4-(trifluoromethyl)-6-undecan-3-ylpyrimidine-2-carboxylic acid?
The InChIKey is ULTUELRWUYBUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N2O2/c1-3-5-6-7-8-9-10-12(4-2)13-11-14(17(18,19)20)22-15(21-13)16(23)24/h11-12H,3-10H2,1-2H3,(H,23,24).
What are the key properties of 4-(trifluoromethyl)-6-undecan-3-ylpyrimidine-2-carboxylic acid?
4-(trifluoromethyl)-6-undecan-3-ylpyrimidine-2-carboxylic acid has a molecular weight of 346.39 g/mol, XLogP of 5.44, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)-6-undecan-3-ylpyrimidine-2-carboxylic acid is sourced from PubChem (CID 175897772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).