ethyl 6-(difluoromethyl)-4-ethyl-5-ethylsulfinyl-2-(trifluoromethyl)pyridine-3-carboxylate

C14H16F5NO3S — CID 86742593

IUPACethyl 6-(difluoromethyl)-4-ethyl-5-ethylsulfinyl-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)nc(C(F)F)c(S(=O)CC)c1CC
InChIInChI=1S/C14H16F5NO3S/c1-4-7-8(13(21)23-5-2)11(14(17,18)19)20-9(12(15)16)10(7)24(22)6-3/h12H,4-6H2,1-3H3
InChIKeySYVTWCAMVUZXGZ-UHFFFAOYSA-N
MW373.34 g/mol
LogP3.90
Rot. Bonds6

About ethyl 6-(difluoromethyl)-4-ethyl-5-ethylsulfinyl-2-(trifluoromethyl)pyridine-3-carboxylate

ethyl 6-(difluoromethyl)-4-ethyl-5-ethylsulfinyl-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 86742593) has the molecular formula C14H16F5NO3S and a molecular weight of 373.34 g/mol. Its IUPAC name is ethyl 6-(difluoromethyl)-4-ethyl-5-ethylsulfinyl-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(difluoromethyl)-4-ethyl-5-ethylsulfinyl-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID86742593
Molecular FormulaC14H16F5NO3S
Molecular Weight373.34 g/mol
Exact Mass373.08
IUPAC Nameethyl 6-(difluoromethyl)-4-ethyl-5-ethylsulfinyl-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)nc(C(F)F)c(S(=O)CC)c1CC
InChIInChI=1S/C14H16F5NO3S/c1-4-7-8(13(21)23-5-2)11(14(17,18)19)20-9(12(15)16)10(7)24(22)6-3/h12H,4-6H2,1-3H3
InChIKeySYVTWCAMVUZXGZ-UHFFFAOYSA-N
XLogP3.90
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.34
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-(difluoromethyl)-4-ethyl-5-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 15117724
ethyl 5-bromo-6-(difluoromethyl)-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 14347923
diethyl 2,6-bis(difluoromethyl)-4-propylpyridine-3,5-dicarboxylate;diethyl 4-(methoxymethyl)-2,6-bis(trifluoromethyl)pyridine-3,5-dicarboxylate
CID 158893552
methyl 5-bromo-6-(difluoromethyl)-4-ethyl-2-(trifluoromethyl)pyridine-3-carboxylate
CID 15117644
ethyl 6-(difluoromethyl)-5-(methoxymethylideneamino)-4-methyl-2-(trifluoromethyl)pyridine-3-carboxylate
CID 57214668
3-O-ethyl 5-O-methyl 2-(difluoromethyl)-4-(propan-2-ylamino)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate
CID 14013820
ethyl 4-chloro-2,6-bis(trifluoromethyl)pyrimidine-5-carboxylate
CID 14387086
ethyl 3-(aminomethyl)-2-(difluoromethyl)-5-(trifluoromethyl)pyridine-4-carboxylate
CID 133084611
4-butyl-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3,5-dicarbothioic S-acid
CID 150218065
ethyl 3-amino-2-(difluoromethyl)-5-(trifluoromethyl)pyridine-4-carboxylate
CID 134673697
ethyl 4-methoxy-6-propan-2-yloxy-2-(trifluoromethyl)pyridine-3-carboxylate
CID 15063039
ethyl 4-chloro-2-(difluoromethyl)-5-(trifluoromethyl)pyridine-3-carboxylate
CID 134675027

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(difluoromethyl)-4-ethyl-5-ethylsulfinyl-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-(difluoromethyl)-4-ethyl-5-ethylsulfinyl-2-(trifluoromethyl)pyridine-3-carboxylate (CID 86742593) is ethyl 6-(difluoromethyl)-4-ethyl-5-ethylsulfinyl-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-(difluoromethyl)-4-ethyl-5-ethylsulfinyl-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-(difluoromethyl)-4-ethyl-5-ethylsulfinyl-2-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1c(C(F)(F)F)nc(C(F)F)c(S(=O)CC)c1CC.
What is the InChIKey of ethyl 6-(difluoromethyl)-4-ethyl-5-ethylsulfinyl-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is SYVTWCAMVUZXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F5NO3S/c1-4-7-8(13(21)23-5-2)11(14(17,18)19)20-9(12(15)16)10(7)24(22)6-3/h12H,4-6H2,1-3H3.
What are the key properties of ethyl 6-(difluoromethyl)-4-ethyl-5-ethylsulfinyl-2-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 6-(difluoromethyl)-4-ethyl-5-ethylsulfinyl-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 373.34 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(difluoromethyl)-4-ethyl-5-ethylsulfinyl-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 86742593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).