4-[(2-fluorophenyl)methylamino]-2-methylbutanoic acid

C12H16FNO2 — CID 115220769

IUPAC4-[(2-fluorophenyl)methylamino]-2-methylbutanoic acid
SMILESCC(CCNCc1ccccc1F)C(=O)O
InChIInChI=1S/C12H16FNO2/c1-9(12(15)16)6-7-14-8-10-4-2-3-5-11(10)13/h2-5,9,14H,6-8H2,1H3,(H,15,16)
InChIKeyGXXXMUDMSYVNSF-UHFFFAOYSA-N
MW225.26 g/mol
LogP2.03
Rot. Bonds6

About 4-[(2-fluorophenyl)methylamino]-2-methylbutanoic acid

4-[(2-fluorophenyl)methylamino]-2-methylbutanoic acid (PubChem CID 115220769) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)methylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[(2-fluorophenyl)methylamino]-2-methylbutanoic acid
PubChem CID115220769
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Name4-[(2-fluorophenyl)methylamino]-2-methylbutanoic acid
SMILESCC(CCNCc1ccccc1F)C(=O)O
InChIInChI=1S/C12H16FNO2/c1-9(12(15)16)6-7-14-8-10-4-2-3-5-11(10)13/h2-5,9,14H,6-8H2,1H3,(H,15,16)
InChIKeyGXXXMUDMSYVNSF-UHFFFAOYSA-N
XLogP2.03
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 52.03
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

6-[(2-fluorophenyl)methylamino]-4-methylhexanoic acid
CID 65290029
3-[(2-fluorophenyl)methylamino]-1-phenylpropan-1-ol
CID 12951841
N-[(2-fluorophenyl)methyl]-3-methylsulfanylbutan-1-amine
CID 115604329
3-[(2-fluorophenyl)methylamino]-2-methyl-3-oxopropanoic acid
CID 114897168
2-methyl-4-[2-(2-methylphenyl)ethylamino]butanoic acid
CID 115220894
2-[(2-fluorophenyl)methylamino]acetic acid
CID 5005584
N-[(2-fluorophenyl)methyl]-3-methylbut-3-en-1-amine
CID 114471961
3-[(2-fluorophenyl)methylamino]propanamide
CID 43090001
2-[2-[(2-fluorophenyl)methylamino]ethyl]benzoic acid
CID 104546813
2-[(2-fluorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride
CID 163331541
4-[(2-fluorophenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540391
2-[(2-fluorophenyl)methylamino]hexanoic acid
CID 82364371

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenyl)methylamino]-2-methylbutanoic acid?
The IUPAC name of 4-[(2-fluorophenyl)methylamino]-2-methylbutanoic acid (CID 115220769) is 4-[(2-fluorophenyl)methylamino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[(2-fluorophenyl)methylamino]-2-methylbutanoic acid?
The canonical SMILES for 4-[(2-fluorophenyl)methylamino]-2-methylbutanoic acid is CC(CCNCc1ccccc1F)C(=O)O.
What is the InChIKey of 4-[(2-fluorophenyl)methylamino]-2-methylbutanoic acid?
The InChIKey is GXXXMUDMSYVNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-9(12(15)16)6-7-14-8-10-4-2-3-5-11(10)13/h2-5,9,14H,6-8H2,1H3,(H,15,16).
What are the key properties of 4-[(2-fluorophenyl)methylamino]-2-methylbutanoic acid?
4-[(2-fluorophenyl)methylamino]-2-methylbutanoic acid has a molecular weight of 225.26 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenyl)methylamino]-2-methylbutanoic acid is sourced from PubChem (CID 115220769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).