propan-2-yl 5-chloro-2-(trifluoromethyl)pyrimidine-4-carboxylate

C9H8ClF3N2O2 — CID 155822597

IUPACpropan-2-yl 5-chloro-2-(trifluoromethyl)pyrimidine-4-carboxylate
SMILESCC(C)OC(=O)c1nc(C(F)(F)F)ncc1Cl
InChIInChI=1S/C9H8ClF3N2O2/c1-4(2)17-7(16)6-5(10)3-14-8(15-6)9(11,12)13/h3-4H,1-2H3
InChIKeyHAEMRSMDAVGIDC-UHFFFAOYSA-N
MW268.62 g/mol
LogP2.71
Rot. Bonds2

About propan-2-yl 5-chloro-2-(trifluoromethyl)pyrimidine-4-carboxylate

propan-2-yl 5-chloro-2-(trifluoromethyl)pyrimidine-4-carboxylate (PubChem CID 155822597) has the molecular formula C9H8ClF3N2O2 and a molecular weight of 268.62 g/mol. Its IUPAC name is propan-2-yl 5-chloro-2-(trifluoromethyl)pyrimidine-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-chloro-2-(trifluoromethyl)pyrimidine-4-carboxylate
PubChem CID155822597
Molecular FormulaC9H8ClF3N2O2
Molecular Weight268.62 g/mol
Exact Mass268.02
IUPAC Namepropan-2-yl 5-chloro-2-(trifluoromethyl)pyrimidine-4-carboxylate
SMILESCC(C)OC(=O)c1nc(C(F)(F)F)ncc1Cl
InChIInChI=1S/C9H8ClF3N2O2/c1-4(2)17-7(16)6-5(10)3-14-8(15-6)9(11,12)13/h3-4H,1-2H3
InChIKeyHAEMRSMDAVGIDC-UHFFFAOYSA-N
XLogP2.71
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.62
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-chloro-2-(trifluoromethyl)pyrimidine-4-carboxylate?
The IUPAC name of propan-2-yl 5-chloro-2-(trifluoromethyl)pyrimidine-4-carboxylate (CID 155822597) is propan-2-yl 5-chloro-2-(trifluoromethyl)pyrimidine-4-carboxylate.
What is the SMILES notation for propan-2-yl 5-chloro-2-(trifluoromethyl)pyrimidine-4-carboxylate?
The canonical SMILES for propan-2-yl 5-chloro-2-(trifluoromethyl)pyrimidine-4-carboxylate is CC(C)OC(=O)c1nc(C(F)(F)F)ncc1Cl.
What is the InChIKey of propan-2-yl 5-chloro-2-(trifluoromethyl)pyrimidine-4-carboxylate?
The InChIKey is HAEMRSMDAVGIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3N2O2/c1-4(2)17-7(16)6-5(10)3-14-8(15-6)9(11,12)13/h3-4H,1-2H3.
What are the key properties of propan-2-yl 5-chloro-2-(trifluoromethyl)pyrimidine-4-carboxylate?
propan-2-yl 5-chloro-2-(trifluoromethyl)pyrimidine-4-carboxylate has a molecular weight of 268.62 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-chloro-2-(trifluoromethyl)pyrimidine-4-carboxylate is sourced from PubChem (CID 155822597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).