1-[3-[2-butoxy-5-(1,2,2-trifluoroethyl)phenyl]phenyl]azetidine-3-carboxylic acid

C22H24F3NO3 — CID 126645127

IUPAC1-[3-[2-butoxy-5-(1,2,2-trifluoroethyl)phenyl]phenyl]azetidine-3-carboxylic acid
SMILESCCCCOc1ccc(C(F)C(F)F)cc1-c1cccc(N2CC(C(=O)O)C2)c1
InChIInChI=1S/C22H24F3NO3/c1-2-3-9-29-19-8-7-15(20(23)21(24)25)11-18(19)14-5-4-6-17(10-14)26-12-16(13-26)22(27)28/h4-8,10-11,16,20-21H,2-3,9,12-13H2,1H3,(H,27,28)
InChIKeyACJWIVRPIPQAMY-UHFFFAOYSA-N
MW407.43 g/mol
LogP5.33
Rot. Bonds9

About 1-[3-[2-butoxy-5-(1,2,2-trifluoroethyl)phenyl]phenyl]azetidine-3-carboxylic acid

1-[3-[2-butoxy-5-(1,2,2-trifluoroethyl)phenyl]phenyl]azetidine-3-carboxylic acid (PubChem CID 126645127) has the molecular formula C22H24F3NO3 and a molecular weight of 407.43 g/mol. Its IUPAC name is 1-[3-[2-butoxy-5-(1,2,2-trifluoroethyl)phenyl]phenyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[2-butoxy-5-(1,2,2-trifluoroethyl)phenyl]phenyl]azetidine-3-carboxylic acid
PubChem CID126645127
Molecular FormulaC22H24F3NO3
Molecular Weight407.43 g/mol
Exact Mass407.17
IUPAC Name1-[3-[2-butoxy-5-(1,2,2-trifluoroethyl)phenyl]phenyl]azetidine-3-carboxylic acid
SMILESCCCCOc1ccc(C(F)C(F)F)cc1-c1cccc(N2CC(C(=O)O)C2)c1
InChIInChI=1S/C22H24F3NO3/c1-2-3-9-29-19-8-7-15(20(23)21(24)25)11-18(19)14-5-4-6-17(10-14)26-12-16(13-26)22(27)28/h4-8,10-11,16,20-21H,2-3,9,12-13H2,1H3,(H,27,28)
InChIKeyACJWIVRPIPQAMY-UHFFFAOYSA-N
XLogP5.33
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.43
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-[3-[2-butoxy-5-(1,2,2-trifluoroethyl)phenyl]phenyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[3-[2-butoxy-5-(1,2,2-trifluoroethyl)phenyl]phenyl]azetidine-3-carboxylic acid (CID 126645127) is 1-[3-[2-butoxy-5-(1,2,2-trifluoroethyl)phenyl]phenyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-[2-butoxy-5-(1,2,2-trifluoroethyl)phenyl]phenyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[3-[2-butoxy-5-(1,2,2-trifluoroethyl)phenyl]phenyl]azetidine-3-carboxylic acid is CCCCOc1ccc(C(F)C(F)F)cc1-c1cccc(N2CC(C(=O)O)C2)c1.
What is the InChIKey of 1-[3-[2-butoxy-5-(1,2,2-trifluoroethyl)phenyl]phenyl]azetidine-3-carboxylic acid?
The InChIKey is ACJWIVRPIPQAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO3/c1-2-3-9-29-19-8-7-15(20(23)21(24)25)11-18(19)14-5-4-6-17(10-14)26-12-16(13-26)22(27)28/h4-8,10-11,16,20-21H,2-3,9,12-13H2,1H3,(H,27,28).
What are the key properties of 1-[3-[2-butoxy-5-(1,2,2-trifluoroethyl)phenyl]phenyl]azetidine-3-carboxylic acid?
1-[3-[2-butoxy-5-(1,2,2-trifluoroethyl)phenyl]phenyl]azetidine-3-carboxylic acid has a molecular weight of 407.43 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-butoxy-5-(1,2,2-trifluoroethyl)phenyl]phenyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 126645127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).