4-chloro-2-fluoro-5-pyrrolidin-1-ylbenzoic acid

C11H11ClFNO2 — CID 168513268

IUPAC4-chloro-2-fluoro-5-pyrrolidin-1-ylbenzoic acid
SMILESO=C(O)c1cc(N2CCCC2)c(Cl)cc1F
InChIInChI=1S/C11H11ClFNO2/c12-8-6-9(13)7(11(15)16)5-10(8)14-3-1-2-4-14/h5-6H,1-4H2,(H,15,16)
InChIKeyIXGKMQMUVSRCBT-UHFFFAOYSA-N
MW243.66 g/mol
LogP2.78
Rot. Bonds2

About 4-chloro-2-fluoro-5-pyrrolidin-1-ylbenzoic acid

4-chloro-2-fluoro-5-pyrrolidin-1-ylbenzoic acid (PubChem CID 168513268) has the molecular formula C11H11ClFNO2 and a molecular weight of 243.66 g/mol. Its IUPAC name is 4-chloro-2-fluoro-5-pyrrolidin-1-ylbenzoic acid.

Molecular Properties

Compound Name4-chloro-2-fluoro-5-pyrrolidin-1-ylbenzoic acid
PubChem CID168513268
Molecular FormulaC11H11ClFNO2
Molecular Weight243.66 g/mol
Exact Mass243.05
IUPAC Name4-chloro-2-fluoro-5-pyrrolidin-1-ylbenzoic acid
SMILESO=C(O)c1cc(N2CCCC2)c(Cl)cc1F
InChIInChI=1S/C11H11ClFNO2/c12-8-6-9(13)7(11(15)16)5-10(8)14-3-1-2-4-14/h5-6H,1-4H2,(H,15,16)
InChIKeyIXGKMQMUVSRCBT-UHFFFAOYSA-N
XLogP2.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.66
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-5-pyrrolidin-1-ylbenzoic acid?
The IUPAC name of 4-chloro-2-fluoro-5-pyrrolidin-1-ylbenzoic acid (CID 168513268) is 4-chloro-2-fluoro-5-pyrrolidin-1-ylbenzoic acid.
What is the SMILES notation for 4-chloro-2-fluoro-5-pyrrolidin-1-ylbenzoic acid?
The canonical SMILES for 4-chloro-2-fluoro-5-pyrrolidin-1-ylbenzoic acid is O=C(O)c1cc(N2CCCC2)c(Cl)cc1F.
What is the InChIKey of 4-chloro-2-fluoro-5-pyrrolidin-1-ylbenzoic acid?
The InChIKey is IXGKMQMUVSRCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFNO2/c12-8-6-9(13)7(11(15)16)5-10(8)14-3-1-2-4-14/h5-6H,1-4H2,(H,15,16).
What are the key properties of 4-chloro-2-fluoro-5-pyrrolidin-1-ylbenzoic acid?
4-chloro-2-fluoro-5-pyrrolidin-1-ylbenzoic acid has a molecular weight of 243.66 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-5-pyrrolidin-1-ylbenzoic acid is sourced from PubChem (CID 168513268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).