2,2-difluoro-4-[(4-nonylphenyl)methylamino]butanoic acid

C20H31F2NO2 — CID 10193676

IUPAC2,2-difluoro-4-[(4-nonylphenyl)methylamino]butanoic acid
SMILESCCCCCCCCCc1ccc(CNCCC(F)(F)C(=O)O)cc1
InChIInChI=1S/C20H31F2NO2/c1-2-3-4-5-6-7-8-9-17-10-12-18(13-11-17)16-23-15-14-20(21,22)19(24)25/h10-13,23H,2-9,14-16H2,1H3,(H,24,25)
InChIKeyGJSCDTCSBXBNCQ-UHFFFAOYSA-N
MW355.47 g/mol
LogP5.18
Rot. Bonds14

About 2,2-difluoro-4-[(4-nonylphenyl)methylamino]butanoic acid

2,2-difluoro-4-[(4-nonylphenyl)methylamino]butanoic acid (PubChem CID 10193676) has the molecular formula C20H31F2NO2 and a molecular weight of 355.47 g/mol. Its IUPAC name is 2,2-difluoro-4-[(4-nonylphenyl)methylamino]butanoic acid.

Molecular Properties

Compound Name2,2-difluoro-4-[(4-nonylphenyl)methylamino]butanoic acid
PubChem CID10193676
Molecular FormulaC20H31F2NO2
Molecular Weight355.47 g/mol
Exact Mass355.23
IUPAC Name2,2-difluoro-4-[(4-nonylphenyl)methylamino]butanoic acid
SMILESCCCCCCCCCc1ccc(CNCCC(F)(F)C(=O)O)cc1
InChIInChI=1S/C20H31F2NO2/c1-2-3-4-5-6-7-8-9-17-10-12-18(13-11-17)16-23-15-14-20(21,22)19(24)25/h10-13,23H,2-9,14-16H2,1H3,(H,24,25)
InChIKeyGJSCDTCSBXBNCQ-UHFFFAOYSA-N
XLogP5.18
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.47
LogP ≤ 55.18
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 2,2-difluoro-4-[(4-nonylphenyl)methylamino]butanoic acid?
The IUPAC name of 2,2-difluoro-4-[(4-nonylphenyl)methylamino]butanoic acid (CID 10193676) is 2,2-difluoro-4-[(4-nonylphenyl)methylamino]butanoic acid.
What is the SMILES notation for 2,2-difluoro-4-[(4-nonylphenyl)methylamino]butanoic acid?
The canonical SMILES for 2,2-difluoro-4-[(4-nonylphenyl)methylamino]butanoic acid is CCCCCCCCCc1ccc(CNCCC(F)(F)C(=O)O)cc1.
What is the InChIKey of 2,2-difluoro-4-[(4-nonylphenyl)methylamino]butanoic acid?
The InChIKey is GJSCDTCSBXBNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F2NO2/c1-2-3-4-5-6-7-8-9-17-10-12-18(13-11-17)16-23-15-14-20(21,22)19(24)25/h10-13,23H,2-9,14-16H2,1H3,(H,24,25).
What are the key properties of 2,2-difluoro-4-[(4-nonylphenyl)methylamino]butanoic acid?
2,2-difluoro-4-[(4-nonylphenyl)methylamino]butanoic acid has a molecular weight of 355.47 g/mol, XLogP of 5.18, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-[(4-nonylphenyl)methylamino]butanoic acid is sourced from PubChem (CID 10193676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).