3-bromo-5-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid

C12H10BrF3N2O3 — CID 106216302

IUPAC3-bromo-5-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid
SMILESO=C(Nc1cc(Br)cc(C(=O)O)c1)NC1(C(F)(F)F)CC1
InChIInChI=1S/C12H10BrF3N2O3/c13-7-3-6(9(19)20)4-8(5-7)17-10(21)18-11(1-2-11)12(14,15)16/h3-5H,1-2H2,(H,19,20)(H2,17,18,21)
InChIKeyZLFILMMOJLFABK-UHFFFAOYSA-N
MW367.12 g/mol
LogP3.36
Rot. Bonds3

About 3-bromo-5-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid

3-bromo-5-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid (PubChem CID 106216302) has the molecular formula C12H10BrF3N2O3 and a molecular weight of 367.12 g/mol. Its IUPAC name is 3-bromo-5-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-bromo-5-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid
PubChem CID106216302
Molecular FormulaC12H10BrF3N2O3
Molecular Weight367.12 g/mol
Exact Mass365.98
IUPAC Name3-bromo-5-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid
SMILESO=C(Nc1cc(Br)cc(C(=O)O)c1)NC1(C(F)(F)F)CC1
InChIInChI=1S/C12H10BrF3N2O3/c13-7-3-6(9(19)20)4-8(5-7)17-10(21)18-11(1-2-11)12(14,15)16/h3-5H,1-2H2,(H,19,20)(H2,17,18,21)
InChIKeyZLFILMMOJLFABK-UHFFFAOYSA-N
XLogP3.36
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.12
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid?
The IUPAC name of 3-bromo-5-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid (CID 106216302) is 3-bromo-5-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid.
What is the SMILES notation for 3-bromo-5-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid?
The canonical SMILES for 3-bromo-5-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid is O=C(Nc1cc(Br)cc(C(=O)O)c1)NC1(C(F)(F)F)CC1.
What is the InChIKey of 3-bromo-5-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid?
The InChIKey is ZLFILMMOJLFABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF3N2O3/c13-7-3-6(9(19)20)4-8(5-7)17-10(21)18-11(1-2-11)12(14,15)16/h3-5H,1-2H2,(H,19,20)(H2,17,18,21).
What are the key properties of 3-bromo-5-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid?
3-bromo-5-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid has a molecular weight of 367.12 g/mol, XLogP of 3.36, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid is sourced from PubChem (CID 106216302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).