1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid

C16H14F3NO2S — CID 46873001

IUPAC1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3ccc(C(F)(F)F)cc3)s2)C1
InChIInChI=1S/C16H14F3NO2S/c17-16(18,19)12-3-1-10(2-4-12)14-6-5-13(23-14)9-20-7-11(8-20)15(21)22/h1-6,11H,7-9H2,(H,21,22)
InChIKeyOSUUXWMJAIMGRT-UHFFFAOYSA-N
MW341.35 g/mol
LogP3.95
Rot. Bonds4

About 1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid

1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 46873001) has the molecular formula C16H14F3NO2S and a molecular weight of 341.35 g/mol. Its IUPAC name is 1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID46873001
Molecular FormulaC16H14F3NO2S
Molecular Weight341.35 g/mol
Exact Mass341.07
IUPAC Name1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3ccc(C(F)(F)F)cc3)s2)C1
InChIInChI=1S/C16H14F3NO2S/c17-16(18,19)12-3-1-10(2-4-12)14-6-5-13(23-14)9-20-7-11(8-20)15(21)22/h1-6,11H,7-9H2,(H,21,22)
InChIKeyOSUUXWMJAIMGRT-UHFFFAOYSA-N
XLogP3.95
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid (CID 46873001) is 1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(-c3ccc(C(F)(F)F)cc3)s2)C1.
What is the InChIKey of 1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is OSUUXWMJAIMGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO2S/c17-16(18,19)12-3-1-10(2-4-12)14-6-5-13(23-14)9-20-7-11(8-20)15(21)22/h1-6,11H,7-9H2,(H,21,22).
What are the key properties of 1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 341.35 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 46873001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).