3-fluoro-4-[(4-nonylphenyl)methylamino]butanoic acid

C20H32FNO2 — CID 10125882

IUPAC3-fluoro-4-[(4-nonylphenyl)methylamino]butanoic acid
SMILESCCCCCCCCCc1ccc(CNCC(F)CC(=O)O)cc1
InChIInChI=1S/C20H32FNO2/c1-2-3-4-5-6-7-8-9-17-10-12-18(13-11-17)15-22-16-19(21)14-20(23)24/h10-13,19,22H,2-9,14-16H2,1H3,(H,23,24)
InChIKeyRFNNVHCCTIWJLY-UHFFFAOYSA-N
MW337.48 g/mol
LogP4.88
Rot. Bonds14

About 3-fluoro-4-[(4-nonylphenyl)methylamino]butanoic acid

3-fluoro-4-[(4-nonylphenyl)methylamino]butanoic acid (PubChem CID 10125882) has the molecular formula C20H32FNO2 and a molecular weight of 337.48 g/mol. Its IUPAC name is 3-fluoro-4-[(4-nonylphenyl)methylamino]butanoic acid.

Molecular Properties

Compound Name3-fluoro-4-[(4-nonylphenyl)methylamino]butanoic acid
PubChem CID10125882
Molecular FormulaC20H32FNO2
Molecular Weight337.48 g/mol
Exact Mass337.24
IUPAC Name3-fluoro-4-[(4-nonylphenyl)methylamino]butanoic acid
SMILESCCCCCCCCCc1ccc(CNCC(F)CC(=O)O)cc1
InChIInChI=1S/C20H32FNO2/c1-2-3-4-5-6-7-8-9-17-10-12-18(13-11-17)15-22-16-19(21)14-20(23)24/h10-13,19,22H,2-9,14-16H2,1H3,(H,23,24)
InChIKeyRFNNVHCCTIWJLY-UHFFFAOYSA-N
XLogP4.88
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.48
LogP ≤ 54.88
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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Related Compounds

acetic acid;N'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine
CID 71329851
2-[(4-butylphenyl)methylamino]acetic acid
CID 16658344
[2-hydroxy-3-[(4-nonylphenyl)methylamino]propyl]phosphonic acid
CID 59691795
3-[(4-hexylphenyl)methylamino]propanoyl-trihydroxyphosphanium
CID 123781472
formaldehyde;methanol;N-[(4-nonylphenyl)methyl]butan-1-amine
CID 142267456
heptylbenzene;3-methylbutanoic acid
CID 155109045
formaldehyde;N-[(4-heptylphenyl)methyl]butan-1-amine;methanol
CID 142267281
3-(carboxymethyl)-3-[(4-octylphenyl)methylamino]pentanedioic acid
CID 58596464
5-(4-hexadecylphenyl)-3-methyl-5-oxopentanoic acid
CID 10741308
formaldehyde;methanol;N-[(4-nonylphenyl)methyl]butan-1-amine;propan-2-ol
CID 142267298
2,2-difluoro-1-(4-hexylphenyl)ethanone
CID 146007053
ethane;formaldehyde;methanol;N-[(4-nonylphenyl)methyl]butan-1-amine;propane
CID 142267356

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(4-nonylphenyl)methylamino]butanoic acid?
The IUPAC name of 3-fluoro-4-[(4-nonylphenyl)methylamino]butanoic acid (CID 10125882) is 3-fluoro-4-[(4-nonylphenyl)methylamino]butanoic acid.
What is the SMILES notation for 3-fluoro-4-[(4-nonylphenyl)methylamino]butanoic acid?
The canonical SMILES for 3-fluoro-4-[(4-nonylphenyl)methylamino]butanoic acid is CCCCCCCCCc1ccc(CNCC(F)CC(=O)O)cc1.
What is the InChIKey of 3-fluoro-4-[(4-nonylphenyl)methylamino]butanoic acid?
The InChIKey is RFNNVHCCTIWJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32FNO2/c1-2-3-4-5-6-7-8-9-17-10-12-18(13-11-17)15-22-16-19(21)14-20(23)24/h10-13,19,22H,2-9,14-16H2,1H3,(H,23,24).
What are the key properties of 3-fluoro-4-[(4-nonylphenyl)methylamino]butanoic acid?
3-fluoro-4-[(4-nonylphenyl)methylamino]butanoic acid has a molecular weight of 337.48 g/mol, XLogP of 4.88, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(4-nonylphenyl)methylamino]butanoic acid is sourced from PubChem (CID 10125882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).