4-[(2-chloro-4-fluorophenyl)methylamino]butanoic acid;hydrochloride

C11H14Cl2FNO2 — CID 42935487

IUPAC4-[(2-chloro-4-fluorophenyl)methylamino]butanoic acid;hydrochloride
SMILESCl.O=C(O)CCCNCc1ccc(F)cc1Cl
InChIInChI=1S/C11H13ClFNO2.ClH/c12-10-6-9(13)4-3-8(10)7-14-5-1-2-11(15)16;/h3-4,6,14H,1-2,5,7H2,(H,15,16);1H
InChIKeyIZXHWNDSAMZBLX-UHFFFAOYSA-N
MW282.14 g/mol
LogP2.86
Rot. Bonds6

About 4-[(2-chloro-4-fluorophenyl)methylamino]butanoic acid;hydrochloride

4-[(2-chloro-4-fluorophenyl)methylamino]butanoic acid;hydrochloride (PubChem CID 42935487) has the molecular formula C11H14Cl2FNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is 4-[(2-chloro-4-fluorophenyl)methylamino]butanoic acid;hydrochloride.

Molecular Properties

Compound Name4-[(2-chloro-4-fluorophenyl)methylamino]butanoic acid;hydrochloride
PubChem CID42935487
Molecular FormulaC11H14Cl2FNO2
Molecular Weight282.14 g/mol
Exact Mass281.04
IUPAC Name4-[(2-chloro-4-fluorophenyl)methylamino]butanoic acid;hydrochloride
SMILESCl.O=C(O)CCCNCc1ccc(F)cc1Cl
InChIInChI=1S/C11H13ClFNO2.ClH/c12-10-6-9(13)4-3-8(10)7-14-5-1-2-11(15)16;/h3-4,6,14H,1-2,5,7H2,(H,15,16);1H
InChIKeyIZXHWNDSAMZBLX-UHFFFAOYSA-N
XLogP2.86
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-fluorophenyl)methylamino]butanoic acid;hydrochloride?
The IUPAC name of 4-[(2-chloro-4-fluorophenyl)methylamino]butanoic acid;hydrochloride (CID 42935487) is 4-[(2-chloro-4-fluorophenyl)methylamino]butanoic acid;hydrochloride.
What is the SMILES notation for 4-[(2-chloro-4-fluorophenyl)methylamino]butanoic acid;hydrochloride?
The canonical SMILES for 4-[(2-chloro-4-fluorophenyl)methylamino]butanoic acid;hydrochloride is Cl.O=C(O)CCCNCc1ccc(F)cc1Cl.
What is the InChIKey of 4-[(2-chloro-4-fluorophenyl)methylamino]butanoic acid;hydrochloride?
The InChIKey is IZXHWNDSAMZBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO2.ClH/c12-10-6-9(13)4-3-8(10)7-14-5-1-2-11(15)16;/h3-4,6,14H,1-2,5,7H2,(H,15,16);1H.
What are the key properties of 4-[(2-chloro-4-fluorophenyl)methylamino]butanoic acid;hydrochloride?
4-[(2-chloro-4-fluorophenyl)methylamino]butanoic acid;hydrochloride has a molecular weight of 282.14 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-fluorophenyl)methylamino]butanoic acid;hydrochloride is sourced from PubChem (CID 42935487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).