1-[3,5-bis(trifluoromethyl)phenyl]-4-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]-3-iminobutan-1-ol

C₁₈H₁₂ClF₉N₂O — CID 156510815

About 1-[3,5-bis(trifluoromethyl)phenyl]-4-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]-3-iminobutan-1-ol

1-[3,5-bis(trifluoromethyl)phenyl]-4-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]-3-iminobutan-1-ol (PubChem CID 156510815) has the molecular formula C₁₈H₁₂ClF₉N₂O and a molecular weight of 478.74 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-4-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]-3-iminobutan-1-ol.

Molecular Properties

• Compound Name: 1-[3,5-bis(trifluoromethyl)phenyl]-4-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]-3-iminobutan-1-ol
• PubChem CID: 156510815
• Molecular Formula: C₁₈H₁₂ClF₉N₂O
• Molecular Weight: 478.74 g/mol
• Exact Mass: 478.05
• IUPAC Name: 1-[3,5-bis(trifluoromethyl)phenyl]-4-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]-3-iminobutan-1-ol
• SMILES: [H]/N=C(\Cc1cc(C(F)(F)F)ncc1Cl)CC(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C18H12ClF9N2O/c19-13-7-30-15(18(26,27)28)4-8(13)3-12(29)6-14(31)9-1-10(16(20,21)22)5-11(2-9)17(23,24)25/h1-2,4-5,7,14,29,31H,3,6H2/b29-12+
• InChIKey: IQGZXXGFHBDEMB-XKJRVUDJSA-N
• XLogP: 6.48
• TPSA: 56.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.74
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-4-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]-3-iminobutan-1-ol?

The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-4-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]-3-iminobutan-1-ol (CID 156510815) is 1-[3,5-bis(trifluoromethyl)phenyl]-4-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]-3-iminobutan-1-ol.

What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-4-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]-3-iminobutan-1-ol?

The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-4-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]-3-iminobutan-1-ol is [H]/N=C(\Cc1cc(C(F)(F)F)ncc1Cl)CC(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-4-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]-3-iminobutan-1-ol?

The InChIKey is IQGZXXGFHBDEMB-XKJRVUDJSA-N. The full InChI is InChI=1S/C18H12ClF9N2O/c19-13-7-30-15(18(26,27)28)4-8(13)3-12(29)6-14(31)9-1-10(16(20,21)22)5-11(2-9)17(23,24)25/h1-2,4-5,7,14,29,31H,3,6H2/b29-12+.

What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-4-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]-3-iminobutan-1-ol?

1-[3,5-bis(trifluoromethyl)phenyl]-4-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]-3-iminobutan-1-ol has a molecular weight of 478.74 g/mol, XLogP of 6.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-bis(trifluoromethyl)phenyl]-4-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]-3-iminobutan-1-ol is sourced from PubChem (CID 156510815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156510815 — identifiers, structure, computed properties (public domain)

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