2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

C9H2F10N2O2 — CID 58542523

IUPAC2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(C(F)(F)C(F)(F)C(F)(F)F)nc1C(F)(F)F
InChIInChI=1S/C9H2F10N2O2/c10-6(11,8(15,16)9(17,18)19)5-20-1-2(4(22)23)3(21-5)7(12,13)14/h1H,(H,22,23)
InChIKeyRJRFOJNPNOXGEL-UHFFFAOYSA-N
MW360.11 g/mol
LogP3.48
Rot. Bonds3

About 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (PubChem CID 58542523) has the molecular formula C9H2F10N2O2 and a molecular weight of 360.11 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
PubChem CID58542523
Molecular FormulaC9H2F10N2O2
Molecular Weight360.11 g/mol
Exact Mass360.00
IUPAC Name2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(C(F)(F)C(F)(F)C(F)(F)F)nc1C(F)(F)F
InChIInChI=1S/C9H2F10N2O2/c10-6(11,8(15,16)9(17,18)19)5-20-1-2(4(22)23)3(21-5)7(12,13)14/h1H,(H,22,23)
InChIKeyRJRFOJNPNOXGEL-UHFFFAOYSA-N
XLogP3.48
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.11
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (CID 58542523) is 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is O=C(O)c1cnc(C(F)(F)C(F)(F)C(F)(F)F)nc1C(F)(F)F.
What is the InChIKey of 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The InChIKey is RJRFOJNPNOXGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2F10N2O2/c10-6(11,8(15,16)9(17,18)19)5-20-1-2(4(22)23)3(21-5)7(12,13)14/h1H,(H,22,23).
What are the key properties of 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid has a molecular weight of 360.11 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 58542523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).