(2R)-2-[(3-amino-4-fluorophenyl)methyl]-2-methylbutanoic acid

C12H16FNO2 — CID 67215910

IUPAC(2R)-2-[(3-amino-4-fluorophenyl)methyl]-2-methylbutanoic acid
SMILESCC[C@](C)(Cc1ccc(F)c(N)c1)C(=O)O
InChIInChI=1S/C12H16FNO2/c1-3-12(2,11(15)16)7-8-4-5-9(13)10(14)6-8/h4-6H,3,7,14H2,1-2H3,(H,15,16)/t12-/m1/s1
InChIKeyMGIFRWZDSHBYGB-GFCCVEGCSA-N
MW225.26 g/mol
LogP2.45
Rot. Bonds4

About (2R)-2-[(3-amino-4-fluorophenyl)methyl]-2-methylbutanoic acid

(2R)-2-[(3-amino-4-fluorophenyl)methyl]-2-methylbutanoic acid (PubChem CID 67215910) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is (2R)-2-[(3-amino-4-fluorophenyl)methyl]-2-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-amino-4-fluorophenyl)methyl]-2-methylbutanoic acid
PubChem CID67215910
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Name(2R)-2-[(3-amino-4-fluorophenyl)methyl]-2-methylbutanoic acid
SMILESCC[C@](C)(Cc1ccc(F)c(N)c1)C(=O)O
InChIInChI=1S/C12H16FNO2/c1-3-12(2,11(15)16)7-8-4-5-9(13)10(14)6-8/h4-6H,3,7,14H2,1-2H3,(H,15,16)/t12-/m1/s1
InChIKeyMGIFRWZDSHBYGB-GFCCVEGCSA-N
XLogP2.45
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R)-2-[(3-amino-4-fluorophenyl)methyl]-2-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(3,4-dihydroxyphenyl)methyl]-2-methylbutanoic acid
CID 58422825
2-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]butanoic acid
CID 55106534
2-[(3,4-difluorophenyl)methyl]-2-ethylbutanoic acid
CID 82919875
2-[(4-chloro-3-fluorophenyl)methyl]-2-methylpentanoic acid
CID 107883005
5-ethyl-2-fluoroaniline
CID 10630567
(2R)-4-(3-tert-butyl-4-fluorophenyl)-2-ethyl-2-methylbutanoic acid
CID 163777992
(2R)-2-amino-3-(3,4-diaminophenyl)-2-methylpropanoic acid
CID 70564391
2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-2-methylbutanoic acid
CID 167352354
3-amino-2-[(3,4-difluorophenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 114899920
4-(4-chlorophenyl)-2-ethyl-2-methylbutanoic acid
CID 171407879
N-[(3-amino-4-fluorophenyl)methyl]acetamide
CID 89277317
2-[(5-fluoro-2-methylphenyl)methyl]-2-methylbutanoic acid
CID 105372510

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-amino-4-fluorophenyl)methyl]-2-methylbutanoic acid?
The IUPAC name of (2R)-2-[(3-amino-4-fluorophenyl)methyl]-2-methylbutanoic acid (CID 67215910) is (2R)-2-[(3-amino-4-fluorophenyl)methyl]-2-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(3-amino-4-fluorophenyl)methyl]-2-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(3-amino-4-fluorophenyl)methyl]-2-methylbutanoic acid is CC[C@](C)(Cc1ccc(F)c(N)c1)C(=O)O.
What is the InChIKey of (2R)-2-[(3-amino-4-fluorophenyl)methyl]-2-methylbutanoic acid?
The InChIKey is MGIFRWZDSHBYGB-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-3-12(2,11(15)16)7-8-4-5-9(13)10(14)6-8/h4-6H,3,7,14H2,1-2H3,(H,15,16)/t12-/m1/s1.
What are the key properties of (2R)-2-[(3-amino-4-fluorophenyl)methyl]-2-methylbutanoic acid?
(2R)-2-[(3-amino-4-fluorophenyl)methyl]-2-methylbutanoic acid has a molecular weight of 225.26 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-amino-4-fluorophenyl)methyl]-2-methylbutanoic acid is sourced from PubChem (CID 67215910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).