ethyl 4-chloro-2,6-bis(trifluoromethyl)pyrimidine-5-carboxylate

C9H5ClF6N2O2 — CID 14387086

IUPACethyl 4-chloro-2,6-bis(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(Cl)nc(C(F)(F)F)nc1C(F)(F)F
InChIInChI=1S/C9H5ClF6N2O2/c1-2-20-6(19)3-4(8(11,12)13)17-7(9(14,15)16)18-5(3)10/h2H2,1H3
InChIKeyZAWZHRKCTARQMN-UHFFFAOYSA-N
MW322.59 g/mol
LogP3.34
Rot. Bonds2

About ethyl 4-chloro-2,6-bis(trifluoromethyl)pyrimidine-5-carboxylate

ethyl 4-chloro-2,6-bis(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 14387086) has the molecular formula C9H5ClF6N2O2 and a molecular weight of 322.59 g/mol. Its IUPAC name is ethyl 4-chloro-2,6-bis(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-2,6-bis(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID14387086
Molecular FormulaC9H5ClF6N2O2
Molecular Weight322.59 g/mol
Exact Mass321.99
IUPAC Nameethyl 4-chloro-2,6-bis(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(Cl)nc(C(F)(F)F)nc1C(F)(F)F
InChIInChI=1S/C9H5ClF6N2O2/c1-2-20-6(19)3-4(8(11,12)13)17-7(9(14,15)16)18-5(3)10/h2H2,1H3
InChIKeyZAWZHRKCTARQMN-UHFFFAOYSA-N
XLogP3.34
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.59
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-chloro-2,4-bis(trifluoromethyl)pyridine-3-carboxylate
CID 10336213
diethyl 2-chloro-4-[cyclopropyl(difluoromethyl)amino]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate
CID 151089233
ethyl 2,6-dichloro-5-fluoro-4-methylpyridine-3-carboxylate
CID 23364517
ethyl 2-chloro-4-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 134673829
ethyl 5-chloro-6-(trifluoromethyl)pyridine-2-carboxylate
CID 133097674
ethyl 3-amino-5,6-bis(trifluoromethyl)pyrazine-2-carboxylate
CID 86657667
ethyl 2-chloro-4,6-dimethylpyrimidine-5-carboxylate
CID 59868739
4-methyl-2,6-bis(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 83401347
ethyl 4-chloro-2-(1,1-difluoroethyl)pyrimidine-5-carboxylate
CID 172639270
5-O-ethyl 3-O-methyl 4-(aziridin-1-yl)-2-[chloro(difluoro)methyl]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate
CID 14013797
5-O-ethyl 3-O-methyl 4-pyrrolidin-1-yl-2,6-bis(trifluoromethyl)pyridine-3,5-dicarboxylate
CID 14013802
ethyl 2-chloro-3-(trifluoromethyl)thieno[2,3-b]pyrazine-6-carboxylate
CID 177236659

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-2,6-bis(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-chloro-2,6-bis(trifluoromethyl)pyrimidine-5-carboxylate (CID 14387086) is ethyl 4-chloro-2,6-bis(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-chloro-2,6-bis(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-chloro-2,6-bis(trifluoromethyl)pyrimidine-5-carboxylate is CCOC(=O)c1c(Cl)nc(C(F)(F)F)nc1C(F)(F)F.
What is the InChIKey of ethyl 4-chloro-2,6-bis(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is ZAWZHRKCTARQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF6N2O2/c1-2-20-6(19)3-4(8(11,12)13)17-7(9(14,15)16)18-5(3)10/h2H2,1H3.
What are the key properties of ethyl 4-chloro-2,6-bis(trifluoromethyl)pyrimidine-5-carboxylate?
ethyl 4-chloro-2,6-bis(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 322.59 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-2,6-bis(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 14387086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).