benzyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate

C13H8ClF3N2O2 — CID 2735989

IUPACbenzyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESO=C(OCc1ccccc1)c1cnc(Cl)nc1C(F)(F)F
InChIInChI=1S/C13H8ClF3N2O2/c14-12-18-6-9(10(19-12)13(15,16)17)11(20)21-7-8-4-2-1-3-5-8/h1-6H,7H2
InChIKeyRJHJVPJLOZDZSJ-UHFFFAOYSA-N
MW316.67 g/mol
LogP3.51
Rot. Bonds3

About benzyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate

benzyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 2735989) has the molecular formula C13H8ClF3N2O2 and a molecular weight of 316.67 g/mol. Its IUPAC name is benzyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID2735989
Molecular FormulaC13H8ClF3N2O2
Molecular Weight316.67 g/mol
Exact Mass316.02
IUPAC Namebenzyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESO=C(OCc1ccccc1)c1cnc(Cl)nc1C(F)(F)F
InChIInChI=1S/C13H8ClF3N2O2/c14-12-18-6-9(10(19-12)13(15,16)17)11(20)21-7-8-4-2-1-3-5-8/h1-6H,7H2
InChIKeyRJHJVPJLOZDZSJ-UHFFFAOYSA-N
XLogP3.51
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.67
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-(phenylamino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808617
Ethyl 2-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 3522145
Ethyl 2-(benzylamino)-4-methylpyrimidine-5-carboxylate
CID 667203
Ethyl 2,4-diphenyl-5-pyrimidinecarboxylate
CID 1487223
2-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxylic Acid
CID 3792107
Ethyl 2-[benzyl-(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 44320344
(4-Chlorophenyl)methyl 2-[2-(2,2,2-trifluoroacetyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808270
Ethyl 2-amino-4-phenylpyrimidine-5-carboxylate
CID 254928
Ethyl 2-(methylthio)-4-phenylpyrimidine-5-carboxylate
CID 12690146
4-Phenylpyrimidine-5-carboxylic acid
CID 22162399
Methyl 2-[2-[(3-chlorophenyl)methylidene]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808156
Benzyl 2-thiomorpholin-4-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808182

Frequently Asked Questions

What is the IUPAC name of benzyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of benzyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 2735989) is benzyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for benzyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for benzyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate is O=C(OCc1ccccc1)c1cnc(Cl)nc1C(F)(F)F.
What is the InChIKey of benzyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is RJHJVPJLOZDZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N2O2/c14-12-18-6-9(10(19-12)13(15,16)17)11(20)21-7-8-4-2-1-3-5-8/h1-6H,7H2.
What are the key properties of benzyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate?
benzyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 316.67 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 2735989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).