4-chloro-3-(ethylamino)-2-fluorobenzoic acid

C9H9ClFNO2 — CID 151484125

IUPAC4-chloro-3-(ethylamino)-2-fluorobenzoic acid
SMILESCCNc1c(Cl)ccc(C(=O)O)c1F
InChIInChI=1S/C9H9ClFNO2/c1-2-12-8-6(10)4-3-5(7(8)11)9(13)14/h3-4,12H,2H2,1H3,(H,13,14)
InChIKeyPNBYLXZPSWLMQE-UHFFFAOYSA-N
MW217.63 g/mol
LogP2.61
Rot. Bonds3

About 4-chloro-3-(ethylamino)-2-fluorobenzoic acid

4-chloro-3-(ethylamino)-2-fluorobenzoic acid (PubChem CID 151484125) has the molecular formula C9H9ClFNO2 and a molecular weight of 217.63 g/mol. Its IUPAC name is 4-chloro-3-(ethylamino)-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-chloro-3-(ethylamino)-2-fluorobenzoic acid
PubChem CID151484125
Molecular FormulaC9H9ClFNO2
Molecular Weight217.63 g/mol
Exact Mass217.03
IUPAC Name4-chloro-3-(ethylamino)-2-fluorobenzoic acid
SMILESCCNc1c(Cl)ccc(C(=O)O)c1F
InChIInChI=1S/C9H9ClFNO2/c1-2-12-8-6(10)4-3-5(7(8)11)9(13)14/h3-4,12H,2H2,1H3,(H,13,14)
InChIKeyPNBYLXZPSWLMQE-UHFFFAOYSA-N
XLogP2.61
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.63
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(ethylamino)-2-fluorobenzoic acid?
The IUPAC name of 4-chloro-3-(ethylamino)-2-fluorobenzoic acid (CID 151484125) is 4-chloro-3-(ethylamino)-2-fluorobenzoic acid.
What is the SMILES notation for 4-chloro-3-(ethylamino)-2-fluorobenzoic acid?
The canonical SMILES for 4-chloro-3-(ethylamino)-2-fluorobenzoic acid is CCNc1c(Cl)ccc(C(=O)O)c1F.
What is the InChIKey of 4-chloro-3-(ethylamino)-2-fluorobenzoic acid?
The InChIKey is PNBYLXZPSWLMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClFNO2/c1-2-12-8-6(10)4-3-5(7(8)11)9(13)14/h3-4,12H,2H2,1H3,(H,13,14).
What are the key properties of 4-chloro-3-(ethylamino)-2-fluorobenzoic acid?
4-chloro-3-(ethylamino)-2-fluorobenzoic acid has a molecular weight of 217.63 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(ethylamino)-2-fluorobenzoic acid is sourced from PubChem (CID 151484125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).