2,2-diamino-3-(3,4,5-trifluorophenyl)propanoic acid

C9H9F3N2O2 — CID 129317743

IUPAC2,2-diamino-3-(3,4,5-trifluorophenyl)propanoic acid
SMILESNC(N)(Cc1cc(F)c(F)c(F)c1)C(=O)O
InChIInChI=1S/C9H9F3N2O2/c10-5-1-4(2-6(11)7(5)12)3-9(13,14)8(15)16/h1-2H,3,13-14H2,(H,15,16)
InChIKeyVJPOQTYJTJJFPL-UHFFFAOYSA-N
MW234.18 g/mol
LogP0.34
Rot. Bonds3

About 2,2-diamino-3-(3,4,5-trifluorophenyl)propanoic acid

2,2-diamino-3-(3,4,5-trifluorophenyl)propanoic acid (PubChem CID 129317743) has the molecular formula C9H9F3N2O2 and a molecular weight of 234.18 g/mol. Its IUPAC name is 2,2-diamino-3-(3,4,5-trifluorophenyl)propanoic acid.

Molecular Properties

Compound Name2,2-diamino-3-(3,4,5-trifluorophenyl)propanoic acid
PubChem CID129317743
Molecular FormulaC9H9F3N2O2
Molecular Weight234.18 g/mol
Exact Mass234.06
IUPAC Name2,2-diamino-3-(3,4,5-trifluorophenyl)propanoic acid
SMILESNC(N)(Cc1cc(F)c(F)c(F)c1)C(=O)O
InChIInChI=1S/C9H9F3N2O2/c10-5-1-4(2-6(11)7(5)12)3-9(13,14)8(15)16/h1-2H,3,13-14H2,(H,15,16)
InChIKeyVJPOQTYJTJJFPL-UHFFFAOYSA-N
XLogP0.34
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-2-fluoro-3-(3-fluoro-4-hydroxyphenyl)propanoic acid
CID 67425515
2-amino-2-[(3,4-difluorophenyl)methyl]-3,3,3-trifluoropropanoic acid
CID 82925210
2-amino-3-(3-(18F)fluoro-4-hydroxyphenyl)-2-methylpropanoic acid
CID 176816292
3-(3,5-difluoro-4-methylsulfanylphenyl)-2,2-dimethylpropanoic acid
CID 117404944
2-[(3,4,5-trifluorophenyl)methylamino]acetic acid
CID 63050677
(2R)-2-hydroxy-2-[3-(3,4,5-trifluorophenyl)propyl]butanedioic acid
CID 132991578
2-ethyl-2-[[(3,4,5-trifluorophenyl)methylamino]methyl]butanoic acid
CID 122129000
N,N'-bis[(3,4,5-trifluorophenyl)methyl]oxamide
CID 126500408
3-(2,3-difluoro-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 117328547
(3,4,5-trifluorophenyl)methanamine;hydrochloride
CID 86064922
2-(2,3,4,5-tetrafluorophenyl)acetic acid
CID 18625682
3-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]propanoic acid
CID 65063268

Frequently Asked Questions

What is the IUPAC name of 2,2-diamino-3-(3,4,5-trifluorophenyl)propanoic acid?
The IUPAC name of 2,2-diamino-3-(3,4,5-trifluorophenyl)propanoic acid (CID 129317743) is 2,2-diamino-3-(3,4,5-trifluorophenyl)propanoic acid.
What is the SMILES notation for 2,2-diamino-3-(3,4,5-trifluorophenyl)propanoic acid?
The canonical SMILES for 2,2-diamino-3-(3,4,5-trifluorophenyl)propanoic acid is NC(N)(Cc1cc(F)c(F)c(F)c1)C(=O)O.
What is the InChIKey of 2,2-diamino-3-(3,4,5-trifluorophenyl)propanoic acid?
The InChIKey is VJPOQTYJTJJFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O2/c10-5-1-4(2-6(11)7(5)12)3-9(13,14)8(15)16/h1-2H,3,13-14H2,(H,15,16).
What are the key properties of 2,2-diamino-3-(3,4,5-trifluorophenyl)propanoic acid?
2,2-diamino-3-(3,4,5-trifluorophenyl)propanoic acid has a molecular weight of 234.18 g/mol, XLogP of 0.34, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diamino-3-(3,4,5-trifluorophenyl)propanoic acid is sourced from PubChem (CID 129317743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).