3,3,3-trifluoro-2-[(propan-2-ylamino)methyl]propanoic acid

C7H12F3NO2 — CID 84721046

IUPAC3,3,3-trifluoro-2-[(propan-2-ylamino)methyl]propanoic acid
SMILESCC(C)NCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H12F3NO2/c1-4(2)11-3-5(6(12)13)7(8,9)10/h4-5,11H,3H2,1-2H3,(H,12,13)
InChIKeyDNSJXNVEHLNTJW-UHFFFAOYSA-N
MW199.17 g/mol
LogP1.25
Rot. Bonds4

About 3,3,3-trifluoro-2-[(propan-2-ylamino)methyl]propanoic acid

3,3,3-trifluoro-2-[(propan-2-ylamino)methyl]propanoic acid (PubChem CID 84721046) has the molecular formula C7H12F3NO2 and a molecular weight of 199.17 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(propan-2-ylamino)methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(propan-2-ylamino)methyl]propanoic acid
PubChem CID84721046
Molecular FormulaC7H12F3NO2
Molecular Weight199.17 g/mol
Exact Mass199.08
IUPAC Name3,3,3-trifluoro-2-[(propan-2-ylamino)methyl]propanoic acid
SMILESCC(C)NCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H12F3NO2/c1-4(2)11-3-5(6(12)13)7(8,9)10/h4-5,11H,3H2,1-2H3,(H,12,13)
InChIKeyDNSJXNVEHLNTJW-UHFFFAOYSA-N
XLogP1.25
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-Methylpropyl)amino]propanoic acid
CID 16228510
3-((Propan-2-yl)amino)propanoic acid hydrochloride
CID 17567358
b-t-Butylaminopropionic acid
CID 15367145
3-(Ethylamino)-2-methylpropanoic acid hydrochloride
CID 47003379
2,2-Difluoro-3-(methylamino)propanoic acid hydrochloride
CID 73553978
3-(Cyclopropylamino)-4,4,4-trifluorobutanoic acid
CID 83818781
2-Methyl-3-(2,2,2-trifluoroacetamido)propanoic acid
CID 13880527
3-[(2,2,2-Trifluoroethyl)amino]propanoic acid
CID 28830237
2-Methyl-3-(2,2,2-trifluoroethylamino)propanoic acid
CID 43538586
2-(Acetamidomethyl)-3,3-difluoropropanoic acid
CID 54203643
4,4,4-Trifluoro-3-(methylamino)butanoic acid
CID 58790238
4,4,4-Trifluoro-3-(propan-2-ylamino)butanoic acid
CID 58866302

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(propan-2-ylamino)methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(propan-2-ylamino)methyl]propanoic acid (CID 84721046) is 3,3,3-trifluoro-2-[(propan-2-ylamino)methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(propan-2-ylamino)methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(propan-2-ylamino)methyl]propanoic acid is CC(C)NCC(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(propan-2-ylamino)methyl]propanoic acid?
The InChIKey is DNSJXNVEHLNTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO2/c1-4(2)11-3-5(6(12)13)7(8,9)10/h4-5,11H,3H2,1-2H3,(H,12,13).
What are the key properties of 3,3,3-trifluoro-2-[(propan-2-ylamino)methyl]propanoic acid?
3,3,3-trifluoro-2-[(propan-2-ylamino)methyl]propanoic acid has a molecular weight of 199.17 g/mol, XLogP of 1.25, 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-[(propan-2-ylamino)methyl]propanoic acid is sourced from PubChem (CID 84721046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).