3,3,3-trifluoro-2-methyl-2-[(4-methylphenyl)methylamino]propanoic acid

C12H14F3NO2 — CID 79789915

IUPAC3,3,3-trifluoro-2-methyl-2-[(4-methylphenyl)methylamino]propanoic acid
SMILESCc1ccc(CNC(C)(C(=O)O)C(F)(F)F)cc1
InChIInChI=1S/C12H14F3NO2/c1-8-3-5-9(6-4-8)7-16-11(2,10(17)18)12(13,14)15/h3-6,16H,7H2,1-2H3,(H,17,18)
InChIKeyQTEAOGLKHKOEIY-UHFFFAOYSA-N
MW261.24 g/mol
LogP2.49
Rot. Bonds4

About 3,3,3-trifluoro-2-methyl-2-[(4-methylphenyl)methylamino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[(4-methylphenyl)methylamino]propanoic acid (PubChem CID 79789915) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[(4-methylphenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[(4-methylphenyl)methylamino]propanoic acid
PubChem CID79789915
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Name3,3,3-trifluoro-2-methyl-2-[(4-methylphenyl)methylamino]propanoic acid
SMILESCc1ccc(CNC(C)(C(=O)O)C(F)(F)F)cc1
InChIInChI=1S/C12H14F3NO2/c1-8-3-5-9(6-4-8)7-16-11(2,10(17)18)12(13,14)15/h3-6,16H,7H2,1-2H3,(H,17,18)
InChIKeyQTEAOGLKHKOEIY-UHFFFAOYSA-N
XLogP2.49
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-chlorophenyl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79790760
2-[(4-bromophenyl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79791391
2-[(3-bromo-4-methoxyphenyl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79788704
3,3,3-trifluoro-2-methyl-2-[(4-methylbenzoyl)amino]propanoic acid
CID 79795388
2-[(4-methylphenyl)methylamino]-2,2-diphenylacetic acid
CID 175102525
2-amino-3,3,3-trifluoro-2-methyl-N-[(4-methylphenyl)methyl]propanamide
CID 79796775
2-[(1-ethylpyrazol-4-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79789662
3,3,3-trifluoro-2-[(2-methoxyphenyl)methylamino]-2-methylpropanoic acid
CID 79790952
2-methyl-2-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid
CID 65264174
2,2,3,3-tetrafluoro-N-[(4-methylphenyl)methyl]propanamide
CID 103731962
2-methyl-2-[(4-phenylphenyl)methylamino]propanoic acid
CID 65265422
2-[(4-ethylphenyl)methylamino]-2-methylbutanoic acid
CID 79801788

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(4-methylphenyl)methylamino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(4-methylphenyl)methylamino]propanoic acid (CID 79789915) is 3,3,3-trifluoro-2-methyl-2-[(4-methylphenyl)methylamino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[(4-methylphenyl)methylamino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[(4-methylphenyl)methylamino]propanoic acid is Cc1ccc(CNC(C)(C(=O)O)C(F)(F)F)cc1.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[(4-methylphenyl)methylamino]propanoic acid?
The InChIKey is QTEAOGLKHKOEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-8-3-5-9(6-4-8)7-16-11(2,10(17)18)12(13,14)15/h3-6,16H,7H2,1-2H3,(H,17,18).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[(4-methylphenyl)methylamino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[(4-methylphenyl)methylamino]propanoic acid has a molecular weight of 261.24 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[(4-methylphenyl)methylamino]propanoic acid is sourced from PubChem (CID 79789915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).