4-amino-3-(4-fluoro-2-methylphenyl)-4-methylpentanoic acid

C13H18FNO2 — CID 66090244

IUPAC4-amino-3-(4-fluoro-2-methylphenyl)-4-methylpentanoic acid
SMILESCc1cc(F)ccc1C(CC(=O)O)C(C)(C)N
InChIInChI=1S/C13H18FNO2/c1-8-6-9(14)4-5-10(8)11(7-12(16)17)13(2,3)15/h4-6,11H,7,15H2,1-3H3,(H,16,17)
InChIKeyOKTBSTVEOFYKMV-UHFFFAOYSA-N
MW239.29 g/mol
LogP2.43
Rot. Bonds4

About 4-amino-3-(4-fluoro-2-methylphenyl)-4-methylpentanoic acid

4-amino-3-(4-fluoro-2-methylphenyl)-4-methylpentanoic acid (PubChem CID 66090244) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 4-amino-3-(4-fluoro-2-methylphenyl)-4-methylpentanoic acid.

Molecular Properties

Compound Name4-amino-3-(4-fluoro-2-methylphenyl)-4-methylpentanoic acid
PubChem CID66090244
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name4-amino-3-(4-fluoro-2-methylphenyl)-4-methylpentanoic acid
SMILESCc1cc(F)ccc1C(CC(=O)O)C(C)(C)N
InChIInChI=1S/C13H18FNO2/c1-8-6-9(14)4-5-10(8)11(7-12(16)17)13(2,3)15/h4-6,11H,7,15H2,1-3H3,(H,16,17)
InChIKeyOKTBSTVEOFYKMV-UHFFFAOYSA-N
XLogP2.43
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-4-methyl-3-[2-(trifluoromethyl)phenyl]pentanoic acid
CID 66089774
3-amino-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
CID 79021947
(3S)-3-amino-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
CID 79015985
methyl 4-amino-3-(4-chloro-2-methylphenyl)-4-methylpentanoate
CID 114075919
(2R)-2-(4-fluoro-2-methylphenyl)-2-hydroxyacetic acid
CID 131387020
2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]butanoic acid
CID 62398019
(3R)-3-amino-3-(4-fluoro-2-methylphenyl)propan-1-ol
CID 55264636
4-amino-4-methyl-3-[4-(trifluoromethyl)phenyl]pentanoic acid
CID 66090940
2-(4-fluoro-2-methylphenyl)acetic acid
CID 5016950
bis(4-fluoro-2-methylphenyl)methanol
CID 14371387
methyl (2S)-2-(4-fluoro-2-methylphenyl)-2-hydroxyacetate
CID 129367520
4-amino-3-(3-tert-butyl-1-methylpyrazol-4-yl)-4-methylpentanoic acid
CID 83094443

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-fluoro-2-methylphenyl)-4-methylpentanoic acid?
The IUPAC name of 4-amino-3-(4-fluoro-2-methylphenyl)-4-methylpentanoic acid (CID 66090244) is 4-amino-3-(4-fluoro-2-methylphenyl)-4-methylpentanoic acid.
What is the SMILES notation for 4-amino-3-(4-fluoro-2-methylphenyl)-4-methylpentanoic acid?
The canonical SMILES for 4-amino-3-(4-fluoro-2-methylphenyl)-4-methylpentanoic acid is Cc1cc(F)ccc1C(CC(=O)O)C(C)(C)N.
What is the InChIKey of 4-amino-3-(4-fluoro-2-methylphenyl)-4-methylpentanoic acid?
The InChIKey is OKTBSTVEOFYKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-8-6-9(14)4-5-10(8)11(7-12(16)17)13(2,3)15/h4-6,11H,7,15H2,1-3H3,(H,16,17).
What are the key properties of 4-amino-3-(4-fluoro-2-methylphenyl)-4-methylpentanoic acid?
4-amino-3-(4-fluoro-2-methylphenyl)-4-methylpentanoic acid has a molecular weight of 239.29 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-fluoro-2-methylphenyl)-4-methylpentanoic acid is sourced from PubChem (CID 66090244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).