3-(3-chloropropanoylamino)-4-fluorobenzoic acid

C10H9ClFNO3 — CID 43700942

IUPAC3-(3-chloropropanoylamino)-4-fluorobenzoic acid
SMILESO=C(CCCl)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C10H9ClFNO3/c11-4-3-9(14)13-8-5-6(10(15)16)1-2-7(8)12/h1-2,5H,3-4H2,(H,13,14)(H,15,16)
InChIKeyJTBLJKUMYLKBFH-UHFFFAOYSA-N
MW245.64 g/mol
LogP2.09
Rot. Bonds4

About 3-(3-chloropropanoylamino)-4-fluorobenzoic acid

3-(3-chloropropanoylamino)-4-fluorobenzoic acid (PubChem CID 43700942) has the molecular formula C10H9ClFNO3 and a molecular weight of 245.64 g/mol. Its IUPAC name is 3-(3-chloropropanoylamino)-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-(3-chloropropanoylamino)-4-fluorobenzoic acid
PubChem CID43700942
Molecular FormulaC10H9ClFNO3
Molecular Weight245.64 g/mol
Exact Mass245.03
IUPAC Name3-(3-chloropropanoylamino)-4-fluorobenzoic acid
SMILESO=C(CCCl)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C10H9ClFNO3/c11-4-3-9(14)13-8-5-6(10(15)16)1-2-7(8)12/h1-2,5H,3-4H2,(H,13,14)(H,15,16)
InChIKeyJTBLJKUMYLKBFH-UHFFFAOYSA-N
XLogP2.09
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.64
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorobutanoylamino)-4-fluorobenzoic acid
CID 63307746
3-(5-bromopentanoylamino)-4-fluorobenzoic acid
CID 107908999
3-[3-(ethylamino)propanoylamino]-4-fluorobenzoic acid
CID 62833957
3-(3-cyclopentylpropanoylamino)-4-fluorobenzoic acid
CID 60748335
3-(5-chloropentanoylamino)-4-fluorobenzamide
CID 43698667
3-[[2-(carboxymethylsulfanyl)acetyl]amino]-4-fluorobenzoic acid
CID 104569376
4-fluoro-3-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]benzoic acid
CID 79260480
3-(chloromethylsulfonylamino)-4-fluorobenzoic acid
CID 63664744
5-chloro-N-(2,5-difluorophenyl)pentanamide
CID 28971528
6-(5-carbamoyl-2-fluoroanilino)-6-oxohexanoic acid
CID 60940783
3-(5-chloropentanoylamino)-4-methylbenzoic acid
CID 43700873
4-fluoro-3-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid
CID 61198056

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloropropanoylamino)-4-fluorobenzoic acid?
The IUPAC name of 3-(3-chloropropanoylamino)-4-fluorobenzoic acid (CID 43700942) is 3-(3-chloropropanoylamino)-4-fluorobenzoic acid.
What is the SMILES notation for 3-(3-chloropropanoylamino)-4-fluorobenzoic acid?
The canonical SMILES for 3-(3-chloropropanoylamino)-4-fluorobenzoic acid is O=C(CCCl)Nc1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-(3-chloropropanoylamino)-4-fluorobenzoic acid?
The InChIKey is JTBLJKUMYLKBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFNO3/c11-4-3-9(14)13-8-5-6(10(15)16)1-2-7(8)12/h1-2,5H,3-4H2,(H,13,14)(H,15,16).
What are the key properties of 3-(3-chloropropanoylamino)-4-fluorobenzoic acid?
3-(3-chloropropanoylamino)-4-fluorobenzoic acid has a molecular weight of 245.64 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloropropanoylamino)-4-fluorobenzoic acid is sourced from PubChem (CID 43700942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).