2-[1-[5-bromo-2-(trifluoromethyl)anilino]cyclobutyl]acetic acid

C13H13BrF3NO2 — CID 107285610

IUPAC2-[1-[5-bromo-2-(trifluoromethyl)anilino]cyclobutyl]acetic acid
SMILESO=C(O)CC1(Nc2cc(Br)ccc2C(F)(F)F)CCC1
InChIInChI=1S/C13H13BrF3NO2/c14-8-2-3-9(13(15,16)17)10(6-8)18-12(4-1-5-12)7-11(19)20/h2-3,6,18H,1,4-5,7H2,(H,19,20)
InChIKeyWXFIVAUMICTABH-UHFFFAOYSA-N
MW352.15 g/mol
LogP4.28
Rot. Bonds4

About 2-[1-[5-bromo-2-(trifluoromethyl)anilino]cyclobutyl]acetic acid

2-[1-[5-bromo-2-(trifluoromethyl)anilino]cyclobutyl]acetic acid (PubChem CID 107285610) has the molecular formula C13H13BrF3NO2 and a molecular weight of 352.15 g/mol. Its IUPAC name is 2-[1-[5-bromo-2-(trifluoromethyl)anilino]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[5-bromo-2-(trifluoromethyl)anilino]cyclobutyl]acetic acid
PubChem CID107285610
Molecular FormulaC13H13BrF3NO2
Molecular Weight352.15 g/mol
Exact Mass351.01
IUPAC Name2-[1-[5-bromo-2-(trifluoromethyl)anilino]cyclobutyl]acetic acid
SMILESO=C(O)CC1(Nc2cc(Br)ccc2C(F)(F)F)CCC1
InChIInChI=1S/C13H13BrF3NO2/c14-8-2-3-9(13(15,16)17)10(6-8)18-12(4-1-5-12)7-11(19)20/h2-3,6,18H,1,4-5,7H2,(H,19,20)
InChIKeyWXFIVAUMICTABH-UHFFFAOYSA-N
XLogP4.28
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.15
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-[2-(trifluoromethyl)anilino]cyclohexyl]acetic acid
CID 64702163
1-[5-bromo-2-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid
CID 107285468
3-[5-bromo-2-(trifluoromethyl)anilino]oxolane-3-carboxylic acid
CID 107285551
2-[1-[(4-bromo-2-fluorophenyl)carbamoylamino]cyclobutyl]acetic acid
CID 79845281
2-[1-[(2,5-dibromobenzoyl)amino]cyclobutyl]acetic acid
CID 114368164
2-[1-[(4-bromo-2-chlorobenzoyl)amino]cyclobutyl]acetic acid
CID 79849405
2-[2-[5-bromo-2-(trifluoromethyl)anilino]ethoxy]acetic acid
CID 107285600
2-[1-(3-bromo-2-carbamoylanilino)cyclobutyl]acetic acid
CID 114880275
2-[1-(2-methylsulfonylanilino)cyclobutyl]acetic acid
CID 79845618
N-[1-(aminomethyl)-2-methylcyclohexyl]-5-bromo-2-(trifluoromethyl)aniline
CID 107286973
2-[1-[(3,5-dibromobenzoyl)amino]cyclobutyl]acetic acid
CID 114022529
2-[3-[4-bromo-3-(trifluoromethyl)anilino]azetidin-3-yl]acetic acid
CID 107142772

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-bromo-2-(trifluoromethyl)anilino]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[5-bromo-2-(trifluoromethyl)anilino]cyclobutyl]acetic acid (CID 107285610) is 2-[1-[5-bromo-2-(trifluoromethyl)anilino]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[5-bromo-2-(trifluoromethyl)anilino]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[5-bromo-2-(trifluoromethyl)anilino]cyclobutyl]acetic acid is O=C(O)CC1(Nc2cc(Br)ccc2C(F)(F)F)CCC1.
What is the InChIKey of 2-[1-[5-bromo-2-(trifluoromethyl)anilino]cyclobutyl]acetic acid?
The InChIKey is WXFIVAUMICTABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3NO2/c14-8-2-3-9(13(15,16)17)10(6-8)18-12(4-1-5-12)7-11(19)20/h2-3,6,18H,1,4-5,7H2,(H,19,20).
What are the key properties of 2-[1-[5-bromo-2-(trifluoromethyl)anilino]cyclobutyl]acetic acid?
2-[1-[5-bromo-2-(trifluoromethyl)anilino]cyclobutyl]acetic acid has a molecular weight of 352.15 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-bromo-2-(trifluoromethyl)anilino]cyclobutyl]acetic acid is sourced from PubChem (CID 107285610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).