3-(3-amino-4-fluorophenyl)-4,4,4-trifluorobutanoic acid

C10H9F4NO2 — CID 67215391

IUPAC3-(3-amino-4-fluorophenyl)-4,4,4-trifluorobutanoic acid
SMILESNc1cc(C(CC(=O)O)C(F)(F)F)ccc1F
InChIInChI=1S/C10H9F4NO2/c11-7-2-1-5(3-8(7)15)6(4-9(16)17)10(12,13)14/h1-3,6H,4,15H2,(H,16,17)
InChIKeyVBQNNPNLJVSZJB-UHFFFAOYSA-N
MW251.18 g/mol
LogP2.53
Rot. Bonds3

About 3-(3-amino-4-fluorophenyl)-4,4,4-trifluorobutanoic acid

3-(3-amino-4-fluorophenyl)-4,4,4-trifluorobutanoic acid (PubChem CID 67215391) has the molecular formula C10H9F4NO2 and a molecular weight of 251.18 g/mol. Its IUPAC name is 3-(3-amino-4-fluorophenyl)-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-(3-amino-4-fluorophenyl)-4,4,4-trifluorobutanoic acid
PubChem CID67215391
Molecular FormulaC10H9F4NO2
Molecular Weight251.18 g/mol
Exact Mass251.06
IUPAC Name3-(3-amino-4-fluorophenyl)-4,4,4-trifluorobutanoic acid
SMILESNc1cc(C(CC(=O)O)C(F)(F)F)ccc1F
InChIInChI=1S/C10H9F4NO2/c11-7-2-1-5(3-8(7)15)6(4-9(16)17)10(12,13)14/h1-3,6H,4,15H2,(H,16,17)
InChIKeyVBQNNPNLJVSZJB-UHFFFAOYSA-N
XLogP2.53
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.18
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-fluorophenyl)-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-(3-amino-4-fluorophenyl)-4,4,4-trifluorobutanoic acid (CID 67215391) is 3-(3-amino-4-fluorophenyl)-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-(3-amino-4-fluorophenyl)-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-(3-amino-4-fluorophenyl)-4,4,4-trifluorobutanoic acid is Nc1cc(C(CC(=O)O)C(F)(F)F)ccc1F.
What is the InChIKey of 3-(3-amino-4-fluorophenyl)-4,4,4-trifluorobutanoic acid?
The InChIKey is VBQNNPNLJVSZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F4NO2/c11-7-2-1-5(3-8(7)15)6(4-9(16)17)10(12,13)14/h1-3,6H,4,15H2,(H,16,17).
What are the key properties of 3-(3-amino-4-fluorophenyl)-4,4,4-trifluorobutanoic acid?
3-(3-amino-4-fluorophenyl)-4,4,4-trifluorobutanoic acid has a molecular weight of 251.18 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-fluorophenyl)-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 67215391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).