2-bromo-6-[[1-(trifluoromethyl)cyclopropyl]amino]benzoic acid

C11H9BrF3NO2 — CID 114159520

IUPAC2-bromo-6-[[1-(trifluoromethyl)cyclopropyl]amino]benzoic acid
SMILESO=C(O)c1c(Br)cccc1NC1(C(F)(F)F)CC1
InChIInChI=1S/C11H9BrF3NO2/c12-6-2-1-3-7(8(6)9(17)18)16-10(4-5-10)11(13,14)15/h1-3,16H,4-5H2,(H,17,18)
InChIKeyUIDVTACVDDRFKJ-UHFFFAOYSA-N
MW324.10 g/mol
LogP3.65
Rot. Bonds3

About 2-bromo-6-[[1-(trifluoromethyl)cyclopropyl]amino]benzoic acid

2-bromo-6-[[1-(trifluoromethyl)cyclopropyl]amino]benzoic acid (PubChem CID 114159520) has the molecular formula C11H9BrF3NO2 and a molecular weight of 324.10 g/mol. Its IUPAC name is 2-bromo-6-[[1-(trifluoromethyl)cyclopropyl]amino]benzoic acid.

Molecular Properties

Compound Name2-bromo-6-[[1-(trifluoromethyl)cyclopropyl]amino]benzoic acid
PubChem CID114159520
Molecular FormulaC11H9BrF3NO2
Molecular Weight324.10 g/mol
Exact Mass322.98
IUPAC Name2-bromo-6-[[1-(trifluoromethyl)cyclopropyl]amino]benzoic acid
SMILESO=C(O)c1c(Br)cccc1NC1(C(F)(F)F)CC1
InChIInChI=1S/C11H9BrF3NO2/c12-6-2-1-3-7(8(6)9(17)18)16-10(4-5-10)11(13,14)15/h1-3,16H,4-5H2,(H,17,18)
InChIKeyUIDVTACVDDRFKJ-UHFFFAOYSA-N
XLogP3.65
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.10
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[[1-(trifluoromethyl)cyclopropyl]amino]benzoic acid?
The IUPAC name of 2-bromo-6-[[1-(trifluoromethyl)cyclopropyl]amino]benzoic acid (CID 114159520) is 2-bromo-6-[[1-(trifluoromethyl)cyclopropyl]amino]benzoic acid.
What is the SMILES notation for 2-bromo-6-[[1-(trifluoromethyl)cyclopropyl]amino]benzoic acid?
The canonical SMILES for 2-bromo-6-[[1-(trifluoromethyl)cyclopropyl]amino]benzoic acid is O=C(O)c1c(Br)cccc1NC1(C(F)(F)F)CC1.
What is the InChIKey of 2-bromo-6-[[1-(trifluoromethyl)cyclopropyl]amino]benzoic acid?
The InChIKey is UIDVTACVDDRFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3NO2/c12-6-2-1-3-7(8(6)9(17)18)16-10(4-5-10)11(13,14)15/h1-3,16H,4-5H2,(H,17,18).
What are the key properties of 2-bromo-6-[[1-(trifluoromethyl)cyclopropyl]amino]benzoic acid?
2-bromo-6-[[1-(trifluoromethyl)cyclopropyl]amino]benzoic acid has a molecular weight of 324.10 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[[1-(trifluoromethyl)cyclopropyl]amino]benzoic acid is sourced from PubChem (CID 114159520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).