2-[3-[2-fluoro-5-(trifluoromethyl)anilino]azetidin-3-yl]acetic acid

C12H12F4N2O2 — CID 107142669

IUPAC2-[3-[2-fluoro-5-(trifluoromethyl)anilino]azetidin-3-yl]acetic acid
SMILESO=C(O)CC1(Nc2cc(C(F)(F)F)ccc2F)CNC1
InChIInChI=1S/C12H12F4N2O2/c13-8-2-1-7(12(14,15)16)3-9(8)18-11(4-10(19)20)5-17-6-11/h1-3,17-18H,4-6H2,(H,19,20)
InChIKeyNTNBIRIQQSJNGW-UHFFFAOYSA-N
MW292.23 g/mol
LogP2.07
Rot. Bonds4

About 2-[3-[2-fluoro-5-(trifluoromethyl)anilino]azetidin-3-yl]acetic acid

2-[3-[2-fluoro-5-(trifluoromethyl)anilino]azetidin-3-yl]acetic acid (PubChem CID 107142669) has the molecular formula C12H12F4N2O2 and a molecular weight of 292.23 g/mol. Its IUPAC name is 2-[3-[2-fluoro-5-(trifluoromethyl)anilino]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-fluoro-5-(trifluoromethyl)anilino]azetidin-3-yl]acetic acid
PubChem CID107142669
Molecular FormulaC12H12F4N2O2
Molecular Weight292.23 g/mol
Exact Mass292.08
IUPAC Name2-[3-[2-fluoro-5-(trifluoromethyl)anilino]azetidin-3-yl]acetic acid
SMILESO=C(O)CC1(Nc2cc(C(F)(F)F)ccc2F)CNC1
InChIInChI=1S/C12H12F4N2O2/c13-8-2-1-7(12(14,15)16)3-9(8)18-11(4-10(19)20)5-17-6-11/h1-3,17-18H,4-6H2,(H,19,20)
InChIKeyNTNBIRIQQSJNGW-UHFFFAOYSA-N
XLogP2.07
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.23
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-fluoro-5-(trifluoromethyl)anilino]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[3-[2-fluoro-5-(trifluoromethyl)anilino]azetidin-3-yl]acetic acid (CID 107142669) is 2-[3-[2-fluoro-5-(trifluoromethyl)anilino]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-fluoro-5-(trifluoromethyl)anilino]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[3-[2-fluoro-5-(trifluoromethyl)anilino]azetidin-3-yl]acetic acid is O=C(O)CC1(Nc2cc(C(F)(F)F)ccc2F)CNC1.
What is the InChIKey of 2-[3-[2-fluoro-5-(trifluoromethyl)anilino]azetidin-3-yl]acetic acid?
The InChIKey is NTNBIRIQQSJNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4N2O2/c13-8-2-1-7(12(14,15)16)3-9(8)18-11(4-10(19)20)5-17-6-11/h1-3,17-18H,4-6H2,(H,19,20).
What are the key properties of 2-[3-[2-fluoro-5-(trifluoromethyl)anilino]azetidin-3-yl]acetic acid?
2-[3-[2-fluoro-5-(trifluoromethyl)anilino]azetidin-3-yl]acetic acid has a molecular weight of 292.23 g/mol, XLogP of 2.07, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-fluoro-5-(trifluoromethyl)anilino]azetidin-3-yl]acetic acid is sourced from PubChem (CID 107142669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).