2-(aminomethyl)-2-(4-fluorophenyl)heptanoic acid

C14H20FNO2 — CID 106490980

IUPAC2-(aminomethyl)-2-(4-fluorophenyl)heptanoic acid
SMILESCCCCCC(CN)(C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C14H20FNO2/c1-2-3-4-9-14(10-16,13(17)18)11-5-7-12(15)8-6-11/h5-8H,2-4,9-10,16H2,1H3,(H,17,18)
InChIKeyFBQAKLGQFICCBN-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.69
Rot. Bonds7

About 2-(aminomethyl)-2-(4-fluorophenyl)heptanoic acid

2-(aminomethyl)-2-(4-fluorophenyl)heptanoic acid (PubChem CID 106490980) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-(aminomethyl)-2-(4-fluorophenyl)heptanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-2-(4-fluorophenyl)heptanoic acid
PubChem CID106490980
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Name2-(aminomethyl)-2-(4-fluorophenyl)heptanoic acid
SMILESCCCCCC(CN)(C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C14H20FNO2/c1-2-3-4-9-14(10-16,13(17)18)11-5-7-12(15)8-6-11/h5-8H,2-4,9-10,16H2,1H3,(H,17,18)
InChIKeyFBQAKLGQFICCBN-UHFFFAOYSA-N
XLogP2.69
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.69
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

2-(aminomethyl)-2-(4-fluorophenyl)nonanoic acid
CID 106490906
2-(aminomethyl)-2-(4-methylphenyl)nonanoic acid
CID 106509238
2-(aminomethyl)-2-(4-methylphenyl)octanoic acid
CID 106509248
methyl 2-(aminomethyl)-2-(4-fluorophenyl)nonanoate
CID 106490831
2-(aminomethyl)-2-(4-fluorophenyl)-5-methylsulfonylpentanoic acid
CID 106490929
2-(aminomethyl)-5-hydroxy-2-(4-methylphenyl)pentanoic acid
CID 106509245
2-(aminomethyl)-2-(3,5-difluorophenyl)-5-fluoropentanoic acid
CID 106490359
methyl 2-(aminomethyl)-4-butoxy-2-(4-fluorophenyl)butanoate
CID 106490844
2-(aminomethyl)-2-(4-fluorophenyl)-3-(2-methylphenyl)propanoic acid
CID 106490943
2-(aminomethyl)-5-methoxy-2-phenylpentanoic acid
CID 106489362
2-(aminomethyl)-2-(3-fluorophenyl)-5-methylsulfanylpentanoic acid
CID 106490428
2-(aminomethyl)-2-(4-fluorophenyl)-3-(1,3-thiazol-2-yl)propanoic acid
CID 106490936

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-2-(4-fluorophenyl)heptanoic acid?
The IUPAC name of 2-(aminomethyl)-2-(4-fluorophenyl)heptanoic acid (CID 106490980) is 2-(aminomethyl)-2-(4-fluorophenyl)heptanoic acid.
What is the SMILES notation for 2-(aminomethyl)-2-(4-fluorophenyl)heptanoic acid?
The canonical SMILES for 2-(aminomethyl)-2-(4-fluorophenyl)heptanoic acid is CCCCCC(CN)(C(=O)O)c1ccc(F)cc1.
What is the InChIKey of 2-(aminomethyl)-2-(4-fluorophenyl)heptanoic acid?
The InChIKey is FBQAKLGQFICCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-2-3-4-9-14(10-16,13(17)18)11-5-7-12(15)8-6-11/h5-8H,2-4,9-10,16H2,1H3,(H,17,18).
What are the key properties of 2-(aminomethyl)-2-(4-fluorophenyl)heptanoic acid?
2-(aminomethyl)-2-(4-fluorophenyl)heptanoic acid has a molecular weight of 253.32 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-2-(4-fluorophenyl)heptanoic acid is sourced from PubChem (CID 106490980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).