1-[[4-bromo-2-(trifluoromethyl)benzoyl]amino]cyclobutane-1-carboxylic acid

C13H11BrF3NO3 — CID 107332634

IUPAC1-[[4-bromo-2-(trifluoromethyl)benzoyl]amino]cyclobutane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCC1)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C13H11BrF3NO3/c14-7-2-3-8(9(6-7)13(15,16)17)10(19)18-12(11(20)21)4-1-5-12/h2-3,6H,1,4-5H2,(H,18,19)(H,20,21)
InChIKeyQFEULFXEIRRCTD-UHFFFAOYSA-N
MW366.13 g/mol
LogP3.20
Rot. Bonds3

About 1-[[4-bromo-2-(trifluoromethyl)benzoyl]amino]cyclobutane-1-carboxylic acid

1-[[4-bromo-2-(trifluoromethyl)benzoyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 107332634) has the molecular formula C13H11BrF3NO3 and a molecular weight of 366.13 g/mol. Its IUPAC name is 1-[[4-bromo-2-(trifluoromethyl)benzoyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-bromo-2-(trifluoromethyl)benzoyl]amino]cyclobutane-1-carboxylic acid
PubChem CID107332634
Molecular FormulaC13H11BrF3NO3
Molecular Weight366.13 g/mol
Exact Mass364.99
IUPAC Name1-[[4-bromo-2-(trifluoromethyl)benzoyl]amino]cyclobutane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCC1)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C13H11BrF3NO3/c14-7-2-3-8(9(6-7)13(15,16)17)10(19)18-12(11(20)21)4-1-5-12/h2-3,6H,1,4-5H2,(H,18,19)(H,20,21)
InChIKeyQFEULFXEIRRCTD-UHFFFAOYSA-N
XLogP3.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.13
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-bromo-2-fluorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 43329492
N-[1-(aminomethyl)cyclopentyl]-4-bromo-2-(trifluoromethyl)benzamide
CID 107333140
1-[(2,5-dibromobenzoyl)amino]cyclopropane-1-carboxylic acid
CID 114368106
4-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-(trifluoromethyl)benzamide
CID 103925334
4-bromo-N-[(1-hydroxycyclopentyl)methyl]-2-(trifluoromethyl)benzamide
CID 103925298
1-[5-bromo-2-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid
CID 107285468
4-bromo-N-methoxy-2-(trifluoromethyl)benzamide
CID 103925205
4-bromo-N-[(1-propylcyclopropyl)methyl]-2-(trifluoromethyl)benzamide
CID 103925064
4-bromo-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-2-(trifluoromethyl)benzamide
CID 104957576
1-[(2-bromofuran-3-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 106850899
1-[(2,4-difluorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 43329545
1-[(2-bromo-4-chlorobenzoyl)amino]cycloheptane-1-carboxylic acid
CID 107986460

Frequently Asked Questions

What is the IUPAC name of 1-[[4-bromo-2-(trifluoromethyl)benzoyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[4-bromo-2-(trifluoromethyl)benzoyl]amino]cyclobutane-1-carboxylic acid (CID 107332634) is 1-[[4-bromo-2-(trifluoromethyl)benzoyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-bromo-2-(trifluoromethyl)benzoyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[4-bromo-2-(trifluoromethyl)benzoyl]amino]cyclobutane-1-carboxylic acid is O=C(NC1(C(=O)O)CCC1)c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 1-[[4-bromo-2-(trifluoromethyl)benzoyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is QFEULFXEIRRCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF3NO3/c14-7-2-3-8(9(6-7)13(15,16)17)10(19)18-12(11(20)21)4-1-5-12/h2-3,6H,1,4-5H2,(H,18,19)(H,20,21).
What are the key properties of 1-[[4-bromo-2-(trifluoromethyl)benzoyl]amino]cyclobutane-1-carboxylic acid?
1-[[4-bromo-2-(trifluoromethyl)benzoyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 366.13 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-bromo-2-(trifluoromethyl)benzoyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 107332634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).