[(E)-1,1-bis(4-fluorophenyl)propan-2-ylideneamino] acetate

C17H15F2NO2 — CID 135077099

IUPAC[(E)-1,1-bis(4-fluorophenyl)propan-2-ylideneamino] acetate
SMILESCC(=O)O/N=C(\C)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C17H15F2NO2/c1-11(20-22-12(2)21)17(13-3-7-15(18)8-4-13)14-5-9-16(19)10-6-14/h3-10,17H,1-2H3/b20-11+
InChIKeyYHTHYCBQXIVUPT-RGVLZGJSSA-N
MW303.31 g/mol
LogP4.04
Rot. Bonds4

About [(E)-1,1-bis(4-fluorophenyl)propan-2-ylideneamino] acetate

[(E)-1,1-bis(4-fluorophenyl)propan-2-ylideneamino] acetate (PubChem CID 135077099) has the molecular formula C17H15F2NO2 and a molecular weight of 303.31 g/mol. Its IUPAC name is [(E)-1,1-bis(4-fluorophenyl)propan-2-ylideneamino] acetate.

Molecular Properties

Compound Name[(E)-1,1-bis(4-fluorophenyl)propan-2-ylideneamino] acetate
PubChem CID135077099
Molecular FormulaC17H15F2NO2
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name[(E)-1,1-bis(4-fluorophenyl)propan-2-ylideneamino] acetate
SMILESCC(=O)O/N=C(\C)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C17H15F2NO2/c1-11(20-22-12(2)21)17(13-3-7-15(18)8-4-13)14-5-9-16(19)10-6-14/h3-10,17H,1-2H3/b20-11+
InChIKeyYHTHYCBQXIVUPT-RGVLZGJSSA-N
XLogP4.04
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)ethyl acetate
CID 11286838
[(1S)-1-(4-fluorophenyl)ethyl] acetate
CID 11194691
1,1-bis(4-fluorophenyl)-3-methylbutan-2-one
CID 58378623
[(Z)-1,2,2-triphenylethylideneamino] acetate
CID 53467016
[(1R)-1-(4-fluorophenyl)prop-2-ynyl] acetate
CID 101256864
CID 89318743
CID 89318743
2-(4-fluorophenyl)-2-phenylacetic acid
CID 3687814
methyl (2R)-2-bromo-2-(4-fluorophenyl)acetate
CID 41166941
1-(4-fluorophenyl)-3-methyl-1-phenylbutan-2-one
CID 79298499
1,3-bis(4-fluorophenyl)-3-hydroxy-2-methylpropan-1-one
CID 75056323
(4S)-4-(4-fluorophenyl)-4-hydroxybutan-2-one
CID 93049323
N-[bis(4-fluorophenyl)methyl]-N-methylacetamide
CID 22660932

Frequently Asked Questions

What is the IUPAC name of [(E)-1,1-bis(4-fluorophenyl)propan-2-ylideneamino] acetate?
The IUPAC name of [(E)-1,1-bis(4-fluorophenyl)propan-2-ylideneamino] acetate (CID 135077099) is [(E)-1,1-bis(4-fluorophenyl)propan-2-ylideneamino] acetate.
What is the SMILES notation for [(E)-1,1-bis(4-fluorophenyl)propan-2-ylideneamino] acetate?
The canonical SMILES for [(E)-1,1-bis(4-fluorophenyl)propan-2-ylideneamino] acetate is CC(=O)O/N=C(\C)C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of [(E)-1,1-bis(4-fluorophenyl)propan-2-ylideneamino] acetate?
The InChIKey is YHTHYCBQXIVUPT-RGVLZGJSSA-N. The full InChI is InChI=1S/C17H15F2NO2/c1-11(20-22-12(2)21)17(13-3-7-15(18)8-4-13)14-5-9-16(19)10-6-14/h3-10,17H,1-2H3/b20-11+.
What are the key properties of [(E)-1,1-bis(4-fluorophenyl)propan-2-ylideneamino] acetate?
[(E)-1,1-bis(4-fluorophenyl)propan-2-ylideneamino] acetate has a molecular weight of 303.31 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1,1-bis(4-fluorophenyl)propan-2-ylideneamino] acetate is sourced from PubChem (CID 135077099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).