2-cyclopropyl-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride

C9H6ClF3N2O — CID 18526389

IUPAC2-cyclopropyl-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride
SMILESO=C(Cl)c1cnc(C2CC2)nc1C(F)(F)F
InChIInChI=1S/C9H6ClF3N2O/c10-7(16)5-3-14-8(4-1-2-4)15-6(5)9(11,12)13/h3-4H,1-2H2
InChIKeyYPXISNMLDKNYDR-UHFFFAOYSA-N
MW250.61 g/mol
LogP2.75
Rot. Bonds2

About 2-cyclopropyl-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride

2-cyclopropyl-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride (PubChem CID 18526389) has the molecular formula C9H6ClF3N2O and a molecular weight of 250.61 g/mol. Its IUPAC name is 2-cyclopropyl-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride.

Molecular Properties

Compound Name2-cyclopropyl-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride
PubChem CID18526389
Molecular FormulaC9H6ClF3N2O
Molecular Weight250.61 g/mol
Exact Mass250.01
IUPAC Name2-cyclopropyl-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride
SMILESO=C(Cl)c1cnc(C2CC2)nc1C(F)(F)F
InChIInChI=1S/C9H6ClF3N2O/c10-7(16)5-3-14-8(4-1-2-4)15-6(5)9(11,12)13/h3-4H,1-2H2
InChIKeyYPXISNMLDKNYDR-UHFFFAOYSA-N
XLogP2.75
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.61
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride?
The IUPAC name of 2-cyclopropyl-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride (CID 18526389) is 2-cyclopropyl-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride.
What is the SMILES notation for 2-cyclopropyl-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride?
The canonical SMILES for 2-cyclopropyl-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride is O=C(Cl)c1cnc(C2CC2)nc1C(F)(F)F.
What is the InChIKey of 2-cyclopropyl-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride?
The InChIKey is YPXISNMLDKNYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3N2O/c10-7(16)5-3-14-8(4-1-2-4)15-6(5)9(11,12)13/h3-4H,1-2H2.
What are the key properties of 2-cyclopropyl-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride?
2-cyclopropyl-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride has a molecular weight of 250.61 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride is sourced from PubChem (CID 18526389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).