tert-butyl 4-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C19H23ClF2N4O3 — CID 138552438

IUPACtert-butyl 4-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(c2ccc(Cl)c(-c3ncnn3C(F)F)c2)COC1(C)C
InChIInChI=1S/C19H23ClF2N4O3/c1-18(2,3)29-17(27)25-14(9-28-19(25,4)5)11-6-7-13(20)12(8-11)15-23-10-24-26(15)16(21)22/h6-8,10,14,16H,9H2,1-5H3
InChIKeyVEFMFFYXIWJXQM-UHFFFAOYSA-N
MW428.87 g/mol
LogP5.04
Rot. Bonds3

About tert-butyl 4-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl 4-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 138552438) has the molecular formula C19H23ClF2N4O3 and a molecular weight of 428.87 g/mol. Its IUPAC name is tert-butyl 4-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID138552438
Molecular FormulaC19H23ClF2N4O3
Molecular Weight428.87 g/mol
Exact Mass428.14
IUPAC Nametert-butyl 4-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(c2ccc(Cl)c(-c3ncnn3C(F)F)c2)COC1(C)C
InChIInChI=1S/C19H23ClF2N4O3/c1-18(2,3)29-17(27)25-14(9-28-19(25,4)5)11-6-7-13(20)12(8-11)15-23-10-24-26(15)16(21)22/h6-8,10,14,16H,9H2,1-5H3
InChIKeyVEFMFFYXIWJXQM-UHFFFAOYSA-N
XLogP5.04
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.87
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 138552438) is tert-butyl 4-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(c2ccc(Cl)c(-c3ncnn3C(F)F)c2)COC1(C)C.
What is the InChIKey of tert-butyl 4-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is VEFMFFYXIWJXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClF2N4O3/c1-18(2,3)29-17(27)25-14(9-28-19(25,4)5)11-6-7-13(20)12(8-11)15-23-10-24-26(15)16(21)22/h6-8,10,14,16H,9H2,1-5H3.
What are the key properties of tert-butyl 4-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl 4-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 428.87 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 138552438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).