ethyl 2-(3-chloro-4-fluorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate

C14H9ClF4N2O2S — CID 2808656

IUPACethyl 2-(3-chloro-4-fluorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Sc2ccc(F)c(Cl)c2)nc1C(F)(F)F
InChIInChI=1S/C14H9ClF4N2O2S/c1-2-23-12(22)8-6-20-13(21-11(8)14(17,18)19)24-7-3-4-10(16)9(15)5-7/h3-6H,2H2,1H3
InChIKeyMJINVZFJAPWNQU-UHFFFAOYSA-N
MW380.75 g/mol
LogP4.62
Rot. Bonds4

About ethyl 2-(3-chloro-4-fluorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate

ethyl 2-(3-chloro-4-fluorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 2808656) has the molecular formula C14H9ClF4N2O2S and a molecular weight of 380.75 g/mol. Its IUPAC name is ethyl 2-(3-chloro-4-fluorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-4-fluorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID2808656
Molecular FormulaC14H9ClF4N2O2S
Molecular Weight380.75 g/mol
Exact Mass380.00
IUPAC Nameethyl 2-(3-chloro-4-fluorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Sc2ccc(F)c(Cl)c2)nc1C(F)(F)F
InChIInChI=1S/C14H9ClF4N2O2S/c1-2-23-12(22)8-6-20-13(21-11(8)14(17,18)19)24-7-3-4-10(16)9(15)5-7/h3-6H,2H2,1H3
InChIKeyMJINVZFJAPWNQU-UHFFFAOYSA-N
XLogP4.62
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.75
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808180
Benzyl 2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808203
Ethyl 2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808642
Ethyl 2-[2-(4-chlorophenyl)sulfonylhydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808644
Ethyl 2-[(4-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808649
Ethyl 2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 717450
Methyl 2-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808152
Methyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808194
(4-Chlorophenyl)methyl 2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808214
(4-Chlorophenyl)methyl 2-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808217
Cyclopropylmethyl 2-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808222
Cyclopropylmethyl 2-(2-pyridinylthio)-4-(trifluoromethyl)-5-pyrimidinecarboxylate
CID 2808257

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-4-fluorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(3-chloro-4-fluorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 2808656) is ethyl 2-(3-chloro-4-fluorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(3-chloro-4-fluorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(3-chloro-4-fluorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(Sc2ccc(F)c(Cl)c2)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-(3-chloro-4-fluorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is MJINVZFJAPWNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF4N2O2S/c1-2-23-12(22)8-6-20-13(21-11(8)14(17,18)19)24-7-3-4-10(16)9(15)5-7/h3-6H,2H2,1H3.
What are the key properties of ethyl 2-(3-chloro-4-fluorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
ethyl 2-(3-chloro-4-fluorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 380.75 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloro-4-fluorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 2808656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).