tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylazetidine-1-carboxylate

C15H17ClF3NO2S — CID 155142117

IUPACtert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Sc2ccc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C15H17ClF3NO2S/c1-14(2,3)22-13(21)20-7-10(8-20)23-12-5-4-9(6-11(12)16)15(17,18)19/h4-6,10H,7-8H2,1-3H3
InChIKeyDYWQWWVRUCPYTH-UHFFFAOYSA-N
MW367.82 g/mol
LogP5.07
Rot. Bonds2

About tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylazetidine-1-carboxylate

tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylazetidine-1-carboxylate (PubChem CID 155142117) has the molecular formula C15H17ClF3NO2S and a molecular weight of 367.82 g/mol. Its IUPAC name is tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylazetidine-1-carboxylate
PubChem CID155142117
Molecular FormulaC15H17ClF3NO2S
Molecular Weight367.82 g/mol
Exact Mass367.06
IUPAC Nametert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Sc2ccc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C15H17ClF3NO2S/c1-14(2,3)22-13(21)20-7-10(8-20)23-12-5-4-9(6-11(12)16)15(17,18)19/h4-6,10H,7-8H2,1-3H3
InChIKeyDYWQWWVRUCPYTH-UHFFFAOYSA-N
XLogP5.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.82
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 169498216
tert-butyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]azetidine-1-carboxylate
CID 150216462
tert-butyl 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidine-1-carboxylate
CID 162746154
tert-butyl (3aR,6aS)-2-[4-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130187356
tert-butyl 3-[1-[4-(trifluoromethyl)phenyl]ethoxy]azetidine-1-carboxylate
CID 151071009
tert-butyl (10aS)-4-methyl-7-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indole-2-carboxylate
CID 70005026
tert-butyl (4R,10aR)-4-methyl-7-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indole-2-carboxylate
CID 69420196
tert-butyl 3-[2-(trifluoromethyl)phenyl]sulfanylpyrrolidine-1-carboxylate
CID 156543555
tert-butyl 3-[2-[2-acetyl-4-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate
CID 146380757
tert-butyl 3-[2-cyano-4-(trifluoromethyl)anilino]azetidine-1-carboxylate
CID 113353594
tert-butyl 3-[2-[2-chloro-4-(trifluoromethyl)anilino]-4-ethylpyridine-3-carboximidoyl]azetidine-1-carboxylate
CID 168906025
tert-butyl 4-[2-amino-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 154031682

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylazetidine-1-carboxylate (CID 155142117) is tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Sc2ccc(C(F)(F)F)cc2Cl)C1.
What is the InChIKey of tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylazetidine-1-carboxylate?
The InChIKey is DYWQWWVRUCPYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF3NO2S/c1-14(2,3)22-13(21)20-7-10(8-20)23-12-5-4-9(6-11(12)16)15(17,18)19/h4-6,10H,7-8H2,1-3H3.
What are the key properties of tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylazetidine-1-carboxylate?
tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylazetidine-1-carboxylate has a molecular weight of 367.82 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylazetidine-1-carboxylate is sourced from PubChem (CID 155142117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).