2,2,2-trifluoro-1-[4-[(4-fluorophenyl)methylideneamino]-3-methylphenyl]ethanol

C16H13F4NO — CID 130385841

IUPAC2,2,2-trifluoro-1-[4-[(4-fluorophenyl)methylideneamino]-3-methylphenyl]ethanol
SMILESCc1cc(C(O)C(F)(F)F)ccc1/N=C/c1ccc(F)cc1
InChIInChI=1S/C16H13F4NO/c1-10-8-12(15(22)16(18,19)20)4-7-14(10)21-9-11-2-5-13(17)6-3-11/h2-9,15,22H,1H3/b21-9+
InChIKeyAVLCORLWYAZAPT-ZVBGSRNCSA-N
MW311.28 g/mol
LogP4.48
Rot. Bonds3

About 2,2,2-trifluoro-1-[4-[(4-fluorophenyl)methylideneamino]-3-methylphenyl]ethanol

2,2,2-trifluoro-1-[4-[(4-fluorophenyl)methylideneamino]-3-methylphenyl]ethanol (PubChem CID 130385841) has the molecular formula C16H13F4NO and a molecular weight of 311.28 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-[(4-fluorophenyl)methylideneamino]-3-methylphenyl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-[(4-fluorophenyl)methylideneamino]-3-methylphenyl]ethanol
PubChem CID130385841
Molecular FormulaC16H13F4NO
Molecular Weight311.28 g/mol
Exact Mass311.09
IUPAC Name2,2,2-trifluoro-1-[4-[(4-fluorophenyl)methylideneamino]-3-methylphenyl]ethanol
SMILESCc1cc(C(O)C(F)(F)F)ccc1/N=C/c1ccc(F)cc1
InChIInChI=1S/C16H13F4NO/c1-10-8-12(15(22)16(18,19)20)4-7-14(10)21-9-11-2-5-13(17)6-3-11/h2-9,15,22H,1H3/b21-9+
InChIKeyAVLCORLWYAZAPT-ZVBGSRNCSA-N
XLogP4.48
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-[(4-fluorophenyl)methylideneamino]-3-methylphenyl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[4-[(4-fluorophenyl)methylideneamino]-3-methylphenyl]ethanol (CID 130385841) is 2,2,2-trifluoro-1-[4-[(4-fluorophenyl)methylideneamino]-3-methylphenyl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-[(4-fluorophenyl)methylideneamino]-3-methylphenyl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[4-[(4-fluorophenyl)methylideneamino]-3-methylphenyl]ethanol is Cc1cc(C(O)C(F)(F)F)ccc1/N=C/c1ccc(F)cc1.
What is the InChIKey of 2,2,2-trifluoro-1-[4-[(4-fluorophenyl)methylideneamino]-3-methylphenyl]ethanol?
The InChIKey is AVLCORLWYAZAPT-ZVBGSRNCSA-N. The full InChI is InChI=1S/C16H13F4NO/c1-10-8-12(15(22)16(18,19)20)4-7-14(10)21-9-11-2-5-13(17)6-3-11/h2-9,15,22H,1H3/b21-9+.
What are the key properties of 2,2,2-trifluoro-1-[4-[(4-fluorophenyl)methylideneamino]-3-methylphenyl]ethanol?
2,2,2-trifluoro-1-[4-[(4-fluorophenyl)methylideneamino]-3-methylphenyl]ethanol has a molecular weight of 311.28 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-[(4-fluorophenyl)methylideneamino]-3-methylphenyl]ethanol is sourced from PubChem (CID 130385841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).