5-chloro-2-(4,4,4-trifluorobutylamino)benzoic acid;ethane

C13H17ClF3NO2 — CID 144839423

IUPAC5-chloro-2-(4,4,4-trifluorobutylamino)benzoic acid;ethane
SMILESCC.O=C(O)c1cc(Cl)ccc1NCCCC(F)(F)F
InChIInChI=1S/C11H11ClF3NO2.C2H6/c12-7-2-3-9(8(6-7)10(17)18)16-5-1-4-11(13,14)15;1-2/h2-3,6,16H,1,4-5H2,(H,17,18);1-2H3
InChIKeyQXIZIAHHYZDWSI-UHFFFAOYSA-N
MW311.73 g/mol
LogP4.82
Rot. Bonds5

About 5-chloro-2-(4,4,4-trifluorobutylamino)benzoic acid;ethane

5-chloro-2-(4,4,4-trifluorobutylamino)benzoic acid;ethane (PubChem CID 144839423) has the molecular formula C13H17ClF3NO2 and a molecular weight of 311.73 g/mol. Its IUPAC name is 5-chloro-2-(4,4,4-trifluorobutylamino)benzoic acid;ethane.

Molecular Properties

Compound Name5-chloro-2-(4,4,4-trifluorobutylamino)benzoic acid;ethane
PubChem CID144839423
Molecular FormulaC13H17ClF3NO2
Molecular Weight311.73 g/mol
Exact Mass311.09
IUPAC Name5-chloro-2-(4,4,4-trifluorobutylamino)benzoic acid;ethane
SMILESCC.O=C(O)c1cc(Cl)ccc1NCCCC(F)(F)F
InChIInChI=1S/C11H11ClF3NO2.C2H6/c12-7-2-3-9(8(6-7)10(17)18)16-5-1-4-11(13,14)15;1-2/h2-3,6,16H,1,4-5H2,(H,17,18);1-2H3
InChIKeyQXIZIAHHYZDWSI-UHFFFAOYSA-N
XLogP4.82
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4,4,4-trifluorobutylamino)benzoic acid;ethane?
The IUPAC name of 5-chloro-2-(4,4,4-trifluorobutylamino)benzoic acid;ethane (CID 144839423) is 5-chloro-2-(4,4,4-trifluorobutylamino)benzoic acid;ethane.
What is the SMILES notation for 5-chloro-2-(4,4,4-trifluorobutylamino)benzoic acid;ethane?
The canonical SMILES for 5-chloro-2-(4,4,4-trifluorobutylamino)benzoic acid;ethane is CC.O=C(O)c1cc(Cl)ccc1NCCCC(F)(F)F.
What is the InChIKey of 5-chloro-2-(4,4,4-trifluorobutylamino)benzoic acid;ethane?
The InChIKey is QXIZIAHHYZDWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3NO2.C2H6/c12-7-2-3-9(8(6-7)10(17)18)16-5-1-4-11(13,14)15;1-2/h2-3,6,16H,1,4-5H2,(H,17,18);1-2H3.
What are the key properties of 5-chloro-2-(4,4,4-trifluorobutylamino)benzoic acid;ethane?
5-chloro-2-(4,4,4-trifluorobutylamino)benzoic acid;ethane has a molecular weight of 311.73 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4,4,4-trifluorobutylamino)benzoic acid;ethane is sourced from PubChem (CID 144839423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).