3-amino-3-[5-nitro-2-[4-(trifluoromethyl)phenoxy]phenyl]propanoic acid

C16H13F3N2O5 — CID 170872668

IUPAC3-amino-3-[5-nitro-2-[4-(trifluoromethyl)phenoxy]phenyl]propanoic acid
SMILESNC(CC(=O)O)c1cc([N+](=O)[O-])ccc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H13F3N2O5/c17-16(18,19)9-1-4-11(5-2-9)26-14-6-3-10(21(24)25)7-12(14)13(20)8-15(22)23/h1-7,13H,8,20H2,(H,22,23)
InChIKeyQHJXVLMJWZOGEB-UHFFFAOYSA-N
MW370.28 g/mol
LogP3.88
Rot. Bonds6

About 3-amino-3-[5-nitro-2-[4-(trifluoromethyl)phenoxy]phenyl]propanoic acid

3-amino-3-[5-nitro-2-[4-(trifluoromethyl)phenoxy]phenyl]propanoic acid (PubChem CID 170872668) has the molecular formula C16H13F3N2O5 and a molecular weight of 370.28 g/mol. Its IUPAC name is 3-amino-3-[5-nitro-2-[4-(trifluoromethyl)phenoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[5-nitro-2-[4-(trifluoromethyl)phenoxy]phenyl]propanoic acid
PubChem CID170872668
Molecular FormulaC16H13F3N2O5
Molecular Weight370.28 g/mol
Exact Mass370.08
IUPAC Name3-amino-3-[5-nitro-2-[4-(trifluoromethyl)phenoxy]phenyl]propanoic acid
SMILESNC(CC(=O)O)c1cc([N+](=O)[O-])ccc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H13F3N2O5/c17-16(18,19)9-1-4-11(5-2-9)26-14-6-3-10(21(24)25)7-12(14)13(20)8-15(22)23/h1-7,13H,8,20H2,(H,22,23)
InChIKeyQHJXVLMJWZOGEB-UHFFFAOYSA-N
XLogP3.88
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.28
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-nitro-2-(trifluoromethyl)phenoxy]phenol
CID 13208372
2-(4-nitrophenoxy)-5-(trifluoromethyl)benzonitrile
CID 23344653
1-[2-(4-tert-butylphenoxy)-5-nitrophenyl]propan-2-amine
CID 170864583
4-nitro-1-[4-nitro-2-[4-(trifluoromethyl)phenyl]phenoxy]-2-[4-(trifluoromethyl)phenyl]benzene
CID 23344647
3-amino-3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid
CID 117401252
3-amino-3-(3-fluoro-2-methoxy-5-nitrophenyl)propanoic acid
CID 117398663
1-[3,5-bis(trifluoromethyl)phenoxy]-2,4-dinitrobenzene
CID 11474942
4-[4-nitro-2-(trifluoromethyl)phenoxy]-N-[3-nitro-5-(trifluoromethyl)phenyl]benzamide
CID 176915777
1-[5-fluoro-2-(4-nitrophenoxy)phenyl]ethanamine
CID 61031257
4-(2-iodo-4-nitrophenoxy)benzoic acid
CID 66092885
5-nitro-2-[3-(trifluoromethyl)phenoxy]aniline
CID 62507654
2-chloro-1-(4-nitrophenoxy)-4-(trifluoromethyl)benzene;N-methylthiohydroxylamine
CID 86740268

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[5-nitro-2-[4-(trifluoromethyl)phenoxy]phenyl]propanoic acid?
The IUPAC name of 3-amino-3-[5-nitro-2-[4-(trifluoromethyl)phenoxy]phenyl]propanoic acid (CID 170872668) is 3-amino-3-[5-nitro-2-[4-(trifluoromethyl)phenoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-amino-3-[5-nitro-2-[4-(trifluoromethyl)phenoxy]phenyl]propanoic acid?
The canonical SMILES for 3-amino-3-[5-nitro-2-[4-(trifluoromethyl)phenoxy]phenyl]propanoic acid is NC(CC(=O)O)c1cc([N+](=O)[O-])ccc1Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-amino-3-[5-nitro-2-[4-(trifluoromethyl)phenoxy]phenyl]propanoic acid?
The InChIKey is QHJXVLMJWZOGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O5/c17-16(18,19)9-1-4-11(5-2-9)26-14-6-3-10(21(24)25)7-12(14)13(20)8-15(22)23/h1-7,13H,8,20H2,(H,22,23).
What are the key properties of 3-amino-3-[5-nitro-2-[4-(trifluoromethyl)phenoxy]phenyl]propanoic acid?
3-amino-3-[5-nitro-2-[4-(trifluoromethyl)phenoxy]phenyl]propanoic acid has a molecular weight of 370.28 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[5-nitro-2-[4-(trifluoromethyl)phenoxy]phenyl]propanoic acid is sourced from PubChem (CID 170872668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).