2-chloro-4-fluoro-5-(propylamino)benzoic acid

C10H11ClFNO2 — CID 19047132

IUPAC2-chloro-4-fluoro-5-(propylamino)benzoic acid
SMILESCCCNc1cc(C(=O)O)c(Cl)cc1F
InChIInChI=1S/C10H11ClFNO2/c1-2-3-13-9-4-6(10(14)15)7(11)5-8(9)12/h4-5,13H,2-3H2,1H3,(H,14,15)
InChIKeyGSIDBDVEZPVQIA-UHFFFAOYSA-N
MW231.65 g/mol
LogP3.00
Rot. Bonds4

About 2-chloro-4-fluoro-5-(propylamino)benzoic acid

2-chloro-4-fluoro-5-(propylamino)benzoic acid (PubChem CID 19047132) has the molecular formula C10H11ClFNO2 and a molecular weight of 231.65 g/mol. Its IUPAC name is 2-chloro-4-fluoro-5-(propylamino)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-fluoro-5-(propylamino)benzoic acid
PubChem CID19047132
Molecular FormulaC10H11ClFNO2
Molecular Weight231.65 g/mol
Exact Mass231.05
IUPAC Name2-chloro-4-fluoro-5-(propylamino)benzoic acid
SMILESCCCNc1cc(C(=O)O)c(Cl)cc1F
InChIInChI=1S/C10H11ClFNO2/c1-2-3-13-9-4-6(10(14)15)7(11)5-8(9)12/h4-5,13H,2-3H2,1H3,(H,14,15)
InChIKeyGSIDBDVEZPVQIA-UHFFFAOYSA-N
XLogP3.00
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.65
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-5-(propylamino)benzoic acid?
The IUPAC name of 2-chloro-4-fluoro-5-(propylamino)benzoic acid (CID 19047132) is 2-chloro-4-fluoro-5-(propylamino)benzoic acid.
What is the SMILES notation for 2-chloro-4-fluoro-5-(propylamino)benzoic acid?
The canonical SMILES for 2-chloro-4-fluoro-5-(propylamino)benzoic acid is CCCNc1cc(C(=O)O)c(Cl)cc1F.
What is the InChIKey of 2-chloro-4-fluoro-5-(propylamino)benzoic acid?
The InChIKey is GSIDBDVEZPVQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFNO2/c1-2-3-13-9-4-6(10(14)15)7(11)5-8(9)12/h4-5,13H,2-3H2,1H3,(H,14,15).
What are the key properties of 2-chloro-4-fluoro-5-(propylamino)benzoic acid?
2-chloro-4-fluoro-5-(propylamino)benzoic acid has a molecular weight of 231.65 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-5-(propylamino)benzoic acid is sourced from PubChem (CID 19047132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).