3-bromo-5-pyrrolidin-1-yl-4-(trifluoromethoxy)benzoic acid

C12H11BrF3NO3 — CID 168515686

IUPAC3-bromo-5-pyrrolidin-1-yl-4-(trifluoromethoxy)benzoic acid
SMILESO=C(O)c1cc(Br)c(OC(F)(F)F)c(N2CCCC2)c1
InChIInChI=1S/C12H11BrF3NO3/c13-8-5-7(11(18)19)6-9(17-3-1-2-4-17)10(8)20-12(14,15)16/h5-6H,1-4H2,(H,18,19)
InChIKeyVNDKBWWBAVLJJE-UHFFFAOYSA-N
MW354.12 g/mol
LogP3.65
Rot. Bonds3

About 3-bromo-5-pyrrolidin-1-yl-4-(trifluoromethoxy)benzoic acid

3-bromo-5-pyrrolidin-1-yl-4-(trifluoromethoxy)benzoic acid (PubChem CID 168515686) has the molecular formula C12H11BrF3NO3 and a molecular weight of 354.12 g/mol. Its IUPAC name is 3-bromo-5-pyrrolidin-1-yl-4-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name3-bromo-5-pyrrolidin-1-yl-4-(trifluoromethoxy)benzoic acid
PubChem CID168515686
Molecular FormulaC12H11BrF3NO3
Molecular Weight354.12 g/mol
Exact Mass352.99
IUPAC Name3-bromo-5-pyrrolidin-1-yl-4-(trifluoromethoxy)benzoic acid
SMILESO=C(O)c1cc(Br)c(OC(F)(F)F)c(N2CCCC2)c1
InChIInChI=1S/C12H11BrF3NO3/c13-8-5-7(11(18)19)6-9(17-3-1-2-4-17)10(8)20-12(14,15)16/h5-6H,1-4H2,(H,18,19)
InChIKeyVNDKBWWBAVLJJE-UHFFFAOYSA-N
XLogP3.65
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.12
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-5-cyano-4-(trifluoromethoxy)benzoic acid
CID 134651982
3,5-dibromo-2-(trifluoromethoxy)benzoic acid
CID 154611943
3,5-difluoro-4-(trifluoromethoxy)benzoic acid
CID 56973642
3-amino-5-bromo-4-(trifluoromethoxy)benzamide
CID 131327228
3-(azepan-1-yl)-4-methylbenzoic acid
CID 79686827
3,5-dibromo-4-cyclopentyloxybenzoic acid
CID 107738683
1-[6-bromo-3-fluoro-2-(trifluoromethoxy)phenyl]pyrrolidine
CID 168515165
4-butoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
CID 21312161
4-(3,5-dimethylphenoxy)-3-piperidin-1-yl-5-sulfamoylbenzoic acid
CID 21312144
4-(4-aminophenoxy)-3-piperidin-1-yl-5-sulfamoylbenzoic acid
CID 21312122
4-(4-methoxyphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
CID 21312133
3-(azocan-1-yl)-5-bromobenzoic acid
CID 102822660

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-pyrrolidin-1-yl-4-(trifluoromethoxy)benzoic acid?
The IUPAC name of 3-bromo-5-pyrrolidin-1-yl-4-(trifluoromethoxy)benzoic acid (CID 168515686) is 3-bromo-5-pyrrolidin-1-yl-4-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 3-bromo-5-pyrrolidin-1-yl-4-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 3-bromo-5-pyrrolidin-1-yl-4-(trifluoromethoxy)benzoic acid is O=C(O)c1cc(Br)c(OC(F)(F)F)c(N2CCCC2)c1.
What is the InChIKey of 3-bromo-5-pyrrolidin-1-yl-4-(trifluoromethoxy)benzoic acid?
The InChIKey is VNDKBWWBAVLJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3NO3/c13-8-5-7(11(18)19)6-9(17-3-1-2-4-17)10(8)20-12(14,15)16/h5-6H,1-4H2,(H,18,19).
What are the key properties of 3-bromo-5-pyrrolidin-1-yl-4-(trifluoromethoxy)benzoic acid?
3-bromo-5-pyrrolidin-1-yl-4-(trifluoromethoxy)benzoic acid has a molecular weight of 354.12 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-pyrrolidin-1-yl-4-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 168515686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).