4-[(2,2,3,3-tetrafluoropropylamino)methyl]pyrimidine-5-carboxylic acid

C9H9F4N3O2 — CID 106294341

IUPAC4-[(2,2,3,3-tetrafluoropropylamino)methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1CNCC(F)(F)C(F)F
InChIInChI=1S/C9H9F4N3O2/c10-8(11)9(12,13)3-14-2-6-5(7(17)18)1-15-4-16-6/h1,4,8,14H,2-3H2,(H,17,18)
InChIKeyCNCJAKAIIPMDCW-UHFFFAOYSA-N
MW267.18 g/mol
LogP1.16
Rot. Bonds6

About 4-[(2,2,3,3-tetrafluoropropylamino)methyl]pyrimidine-5-carboxylic acid

4-[(2,2,3,3-tetrafluoropropylamino)methyl]pyrimidine-5-carboxylic acid (PubChem CID 106294341) has the molecular formula C9H9F4N3O2 and a molecular weight of 267.18 g/mol. Its IUPAC name is 4-[(2,2,3,3-tetrafluoropropylamino)methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(2,2,3,3-tetrafluoropropylamino)methyl]pyrimidine-5-carboxylic acid
PubChem CID106294341
Molecular FormulaC9H9F4N3O2
Molecular Weight267.18 g/mol
Exact Mass267.06
IUPAC Name4-[(2,2,3,3-tetrafluoropropylamino)methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1CNCC(F)(F)C(F)F
InChIInChI=1S/C9H9F4N3O2/c10-8(11)9(12,13)3-14-2-6-5(7(17)18)1-15-4-16-6/h1,4,8,14H,2-3H2,(H,17,18)
InChIKeyCNCJAKAIIPMDCW-UHFFFAOYSA-N
XLogP1.16
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.18
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-[(2,2,3,3-tetrafluoropropylamino)methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(2,2,3,3-tetrafluoropropylamino)methyl]pyrimidine-5-carboxylic acid (CID 106294341) is 4-[(2,2,3,3-tetrafluoropropylamino)methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(2,2,3,3-tetrafluoropropylamino)methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(2,2,3,3-tetrafluoropropylamino)methyl]pyrimidine-5-carboxylic acid is O=C(O)c1cncnc1CNCC(F)(F)C(F)F.
What is the InChIKey of 4-[(2,2,3,3-tetrafluoropropylamino)methyl]pyrimidine-5-carboxylic acid?
The InChIKey is CNCJAKAIIPMDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F4N3O2/c10-8(11)9(12,13)3-14-2-6-5(7(17)18)1-15-4-16-6/h1,4,8,14H,2-3H2,(H,17,18).
What are the key properties of 4-[(2,2,3,3-tetrafluoropropylamino)methyl]pyrimidine-5-carboxylic acid?
4-[(2,2,3,3-tetrafluoropropylamino)methyl]pyrimidine-5-carboxylic acid has a molecular weight of 267.18 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2,3,3-tetrafluoropropylamino)methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 106294341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).