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

C6HCl2F3N2O — CID 2736708

IUPAC2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride
SMILESO=C(Cl)c1cnc(Cl)nc1C(F)(F)F
InChIInChI=1S/C6HCl2F3N2O/c7-4(14)2-1-12-5(8)13-3(2)6(9,10)11/h1H
InChIKeyBTRSILVUNQWNDR-UHFFFAOYSA-N
MW244.99 g/mol
LogP2.53
Rot. Bonds1

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

2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride (PubChem CID 2736708) has the molecular formula C6HCl2F3N2O and a molecular weight of 244.99 g/mol. Its IUPAC name is 2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride.

Molecular Properties

Compound Name2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride
PubChem CID2736708
Molecular FormulaC6HCl2F3N2O
Molecular Weight244.99 g/mol
Exact Mass243.94
IUPAC Name2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride
SMILESO=C(Cl)c1cnc(Cl)nc1C(F)(F)F
InChIInChI=1S/C6HCl2F3N2O/c7-4(14)2-1-12-5(8)13-3(2)6(9,10)11/h1H
InChIKeyBTRSILVUNQWNDR-UHFFFAOYSA-N
XLogP2.53
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.99
LogP ≤ 52.53
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-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride?
The IUPAC name of 2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride (CID 2736708) is 2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride.
What is the SMILES notation for 2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride?
The canonical SMILES for 2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride is O=C(Cl)c1cnc(Cl)nc1C(F)(F)F.
What is the InChIKey of 2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride?
The InChIKey is BTRSILVUNQWNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HCl2F3N2O/c7-4(14)2-1-12-5(8)13-3(2)6(9,10)11/h1H.
What are the key properties of 2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride?
2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride has a molecular weight of 244.99 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride is sourced from PubChem (CID 2736708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).