tert-butyl 3-[(3,4-difluorophenyl)-fluoromethyl]azetidine-1-carboxylate

C15H18F3NO2 — CID 122704847

IUPACtert-butyl 3-[(3,4-difluorophenyl)-fluoromethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(F)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C15H18F3NO2/c1-15(2,3)21-14(20)19-7-10(8-19)13(18)9-4-5-11(16)12(17)6-9/h4-6,10,13H,7-8H2,1-3H3
InChIKeyDWUWCVOENWWBEI-UHFFFAOYSA-N
MW301.31 g/mol
LogP3.84
Rot. Bonds2

About tert-butyl 3-[(3,4-difluorophenyl)-fluoromethyl]azetidine-1-carboxylate

tert-butyl 3-[(3,4-difluorophenyl)-fluoromethyl]azetidine-1-carboxylate (PubChem CID 122704847) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is tert-butyl 3-[(3,4-difluorophenyl)-fluoromethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3,4-difluorophenyl)-fluoromethyl]azetidine-1-carboxylate
PubChem CID122704847
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Nametert-butyl 3-[(3,4-difluorophenyl)-fluoromethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(F)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C15H18F3NO2/c1-15(2,3)21-14(20)19-7-10(8-19)13(18)9-4-5-11(16)12(17)6-9/h4-6,10,13H,7-8H2,1-3H3
InChIKeyDWUWCVOENWWBEI-UHFFFAOYSA-N
XLogP3.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3,4-difluorophenyl)-fluoromethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3,4-difluorophenyl)-fluoromethyl]azetidine-1-carboxylate (CID 122704847) is tert-butyl 3-[(3,4-difluorophenyl)-fluoromethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3,4-difluorophenyl)-fluoromethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3,4-difluorophenyl)-fluoromethyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C(F)c2ccc(F)c(F)c2)C1.
What is the InChIKey of tert-butyl 3-[(3,4-difluorophenyl)-fluoromethyl]azetidine-1-carboxylate?
The InChIKey is DWUWCVOENWWBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-15(2,3)21-14(20)19-7-10(8-19)13(18)9-4-5-11(16)12(17)6-9/h4-6,10,13H,7-8H2,1-3H3.
What are the key properties of tert-butyl 3-[(3,4-difluorophenyl)-fluoromethyl]azetidine-1-carboxylate?
tert-butyl 3-[(3,4-difluorophenyl)-fluoromethyl]azetidine-1-carboxylate has a molecular weight of 301.31 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3,4-difluorophenyl)-fluoromethyl]azetidine-1-carboxylate is sourced from PubChem (CID 122704847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).