2-[3-[4-bromo-3-(trifluoromethyl)anilino]azetidin-3-yl]acetic acid

C12H12BrF3N2O2 — CID 107142772

IUPAC2-[3-[4-bromo-3-(trifluoromethyl)anilino]azetidin-3-yl]acetic acid
SMILESO=C(O)CC1(Nc2ccc(Br)c(C(F)(F)F)c2)CNC1
InChIInChI=1S/C12H12BrF3N2O2/c13-9-2-1-7(3-8(9)12(14,15)16)18-11(4-10(19)20)5-17-6-11/h1-3,17-18H,4-6H2,(H,19,20)
InChIKeyHTOUPOILHLKDOO-UHFFFAOYSA-N
MW353.14 g/mol
LogP2.70
Rot. Bonds4

About 2-[3-[4-bromo-3-(trifluoromethyl)anilino]azetidin-3-yl]acetic acid

2-[3-[4-bromo-3-(trifluoromethyl)anilino]azetidin-3-yl]acetic acid (PubChem CID 107142772) has the molecular formula C12H12BrF3N2O2 and a molecular weight of 353.14 g/mol. Its IUPAC name is 2-[3-[4-bromo-3-(trifluoromethyl)anilino]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-bromo-3-(trifluoromethyl)anilino]azetidin-3-yl]acetic acid
PubChem CID107142772
Molecular FormulaC12H12BrF3N2O2
Molecular Weight353.14 g/mol
Exact Mass352.00
IUPAC Name2-[3-[4-bromo-3-(trifluoromethyl)anilino]azetidin-3-yl]acetic acid
SMILESO=C(O)CC1(Nc2ccc(Br)c(C(F)(F)F)c2)CNC1
InChIInChI=1S/C12H12BrF3N2O2/c13-9-2-1-7(3-8(9)12(14,15)16)18-11(4-10(19)20)5-17-6-11/h1-3,17-18H,4-6H2,(H,19,20)
InChIKeyHTOUPOILHLKDOO-UHFFFAOYSA-N
XLogP2.70
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.14
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]azetidin-3-yl]acetic acid
CID 107142172
2-[3-(1,3-benzothiazol-6-ylamino)azetidin-3-yl]acetic acid
CID 114003256
5-[4-bromo-3-(trifluoromethyl)anilino]-5-oxopentanoic acid
CID 60699581
2-[3-[2-fluoro-5-(trifluoromethyl)anilino]azetidin-3-yl]acetic acid
CID 107142669
2-[3-[[2-(trifluoromethyl)phenyl]methylamino]azetidin-3-yl]acetic acid
CID 107142631
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-(4-fluorophenyl)acetamide
CID 7920389
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107031027
1-[4-bromo-3-(trifluoromethyl)phenyl]-3-cyclopropylurea
CID 115575186
2-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120974356
1-[4-bromo-3-(trifluoromethyl)phenyl]-3-(2-hydroxyethyl)urea
CID 66817245
cis-(1S,2R)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylcyclopropane-1-carboxamide
CID 8919754
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-cyanoacetamide
CID 64854761

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-bromo-3-(trifluoromethyl)anilino]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[3-[4-bromo-3-(trifluoromethyl)anilino]azetidin-3-yl]acetic acid (CID 107142772) is 2-[3-[4-bromo-3-(trifluoromethyl)anilino]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[3-[4-bromo-3-(trifluoromethyl)anilino]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[3-[4-bromo-3-(trifluoromethyl)anilino]azetidin-3-yl]acetic acid is O=C(O)CC1(Nc2ccc(Br)c(C(F)(F)F)c2)CNC1.
What is the InChIKey of 2-[3-[4-bromo-3-(trifluoromethyl)anilino]azetidin-3-yl]acetic acid?
The InChIKey is HTOUPOILHLKDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3N2O2/c13-9-2-1-7(3-8(9)12(14,15)16)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-[4-bromo-3-(trifluoromethyl)anilino]azetidin-3-yl]acetic acid?
2-[3-[4-bromo-3-(trifluoromethyl)anilino]azetidin-3-yl]acetic acid has a molecular weight of 353.14 g/mol, XLogP of 2.70, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-bromo-3-(trifluoromethyl)anilino]azetidin-3-yl]acetic acid is sourced from PubChem (CID 107142772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).