2-[(3E)-3-[2-(trifluoromethyl)phenoxy]iminocyclohexyl]acetic acid

C15H16F3NO3 — CID 23341539

IUPAC2-[(3E)-3-[2-(trifluoromethyl)phenoxy]iminocyclohexyl]acetic acid
SMILESO=C(O)CC1CCC/C(=N\Oc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C15H16F3NO3/c16-15(17,18)12-6-1-2-7-13(12)22-19-11-5-3-4-10(8-11)9-14(20)21/h1-2,6-7,10H,3-5,8-9H2,(H,20,21)/b19-11+
InChIKeyCIHYLEBKZKLNGB-YBFXNURJSA-N
MW315.29 g/mol
LogP4.11
Rot. Bonds4

About 2-[(3E)-3-[2-(trifluoromethyl)phenoxy]iminocyclohexyl]acetic acid

2-[(3E)-3-[2-(trifluoromethyl)phenoxy]iminocyclohexyl]acetic acid (PubChem CID 23341539) has the molecular formula C15H16F3NO3 and a molecular weight of 315.29 g/mol. Its IUPAC name is 2-[(3E)-3-[2-(trifluoromethyl)phenoxy]iminocyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[(3E)-3-[2-(trifluoromethyl)phenoxy]iminocyclohexyl]acetic acid
PubChem CID23341539
Molecular FormulaC15H16F3NO3
Molecular Weight315.29 g/mol
Exact Mass315.11
IUPAC Name2-[(3E)-3-[2-(trifluoromethyl)phenoxy]iminocyclohexyl]acetic acid
SMILESO=C(O)CC1CCC/C(=N\Oc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C15H16F3NO3/c16-15(17,18)12-6-1-2-7-13(12)22-19-11-5-3-4-10(8-11)9-14(20)21/h1-2,6-7,10H,3-5,8-9H2,(H,20,21)/b19-11+
InChIKeyCIHYLEBKZKLNGB-YBFXNURJSA-N
XLogP4.11
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-3-[2-(trifluoromethyl)phenoxy]iminocyclohexyl]acetic acid?
The IUPAC name of 2-[(3E)-3-[2-(trifluoromethyl)phenoxy]iminocyclohexyl]acetic acid (CID 23341539) is 2-[(3E)-3-[2-(trifluoromethyl)phenoxy]iminocyclohexyl]acetic acid.
What is the SMILES notation for 2-[(3E)-3-[2-(trifluoromethyl)phenoxy]iminocyclohexyl]acetic acid?
The canonical SMILES for 2-[(3E)-3-[2-(trifluoromethyl)phenoxy]iminocyclohexyl]acetic acid is O=C(O)CC1CCC/C(=N\Oc2ccccc2C(F)(F)F)C1.
What is the InChIKey of 2-[(3E)-3-[2-(trifluoromethyl)phenoxy]iminocyclohexyl]acetic acid?
The InChIKey is CIHYLEBKZKLNGB-YBFXNURJSA-N. The full InChI is InChI=1S/C15H16F3NO3/c16-15(17,18)12-6-1-2-7-13(12)22-19-11-5-3-4-10(8-11)9-14(20)21/h1-2,6-7,10H,3-5,8-9H2,(H,20,21)/b19-11+.
What are the key properties of 2-[(3E)-3-[2-(trifluoromethyl)phenoxy]iminocyclohexyl]acetic acid?
2-[(3E)-3-[2-(trifluoromethyl)phenoxy]iminocyclohexyl]acetic acid has a molecular weight of 315.29 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-3-[2-(trifluoromethyl)phenoxy]iminocyclohexyl]acetic acid is sourced from PubChem (CID 23341539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).