(2S)-2-(3-fluoro-5-methylanilino)non-8-enoic acid

C16H22FNO2 — CID 58176953

IUPAC(2S)-2-(3-fluoro-5-methylanilino)non-8-enoic acid
SMILESC=CCCCCC[C@H](Nc1cc(C)cc(F)c1)C(=O)O
InChIInChI=1S/C16H22FNO2/c1-3-4-5-6-7-8-15(16(19)20)18-14-10-12(2)9-13(17)11-14/h3,9-11,15,18H,1,4-8H2,2H3,(H,19,20)/t15-/m0/s1
InChIKeyCSLPJUAQOODVEN-HNNXBMFYSA-N
MW279.36 g/mol
LogP4.14
Rot. Bonds9

About (2S)-2-(3-fluoro-5-methylanilino)non-8-enoic acid

(2S)-2-(3-fluoro-5-methylanilino)non-8-enoic acid (PubChem CID 58176953) has the molecular formula C16H22FNO2 and a molecular weight of 279.36 g/mol. Its IUPAC name is (2S)-2-(3-fluoro-5-methylanilino)non-8-enoic acid.

Molecular Properties

Compound Name(2S)-2-(3-fluoro-5-methylanilino)non-8-enoic acid
PubChem CID58176953
Molecular FormulaC16H22FNO2
Molecular Weight279.36 g/mol
Exact Mass279.16
IUPAC Name(2S)-2-(3-fluoro-5-methylanilino)non-8-enoic acid
SMILESC=CCCCCC[C@H](Nc1cc(C)cc(F)c1)C(=O)O
InChIInChI=1S/C16H22FNO2/c1-3-4-5-6-7-8-15(16(19)20)18-14-10-12(2)9-13(17)11-14/h3,9-11,15,18H,1,4-8H2,2H3,(H,19,20)/t15-/m0/s1
InChIKeyCSLPJUAQOODVEN-HNNXBMFYSA-N
XLogP4.14
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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3-[4-({[4-(Trifluoromethyl)phenyl]methyl}amino)phenyl]propanoic acid
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CID 20640316

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-fluoro-5-methylanilino)non-8-enoic acid?
The IUPAC name of (2S)-2-(3-fluoro-5-methylanilino)non-8-enoic acid (CID 58176953) is (2S)-2-(3-fluoro-5-methylanilino)non-8-enoic acid.
What is the SMILES notation for (2S)-2-(3-fluoro-5-methylanilino)non-8-enoic acid?
The canonical SMILES for (2S)-2-(3-fluoro-5-methylanilino)non-8-enoic acid is C=CCCCCC[C@H](Nc1cc(C)cc(F)c1)C(=O)O.
What is the InChIKey of (2S)-2-(3-fluoro-5-methylanilino)non-8-enoic acid?
The InChIKey is CSLPJUAQOODVEN-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-3-4-5-6-7-8-15(16(19)20)18-14-10-12(2)9-13(17)11-14/h3,9-11,15,18H,1,4-8H2,2H3,(H,19,20)/t15-/m0/s1.
What are the key properties of (2S)-2-(3-fluoro-5-methylanilino)non-8-enoic acid?
(2S)-2-(3-fluoro-5-methylanilino)non-8-enoic acid has a molecular weight of 279.36 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-fluoro-5-methylanilino)non-8-enoic acid is sourced from PubChem (CID 58176953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).