[(E)-1-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]ethylideneamino] acetate

C23H21F6NO2 — CID 118374076

IUPAC[(E)-1-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]ethylideneamino] acetate
SMILESCC(=O)O/N=C(\C)c1ccc2c(c1)C(CCC(F)(F)F)(CCC(F)(F)F)c1ccccc1-2
InChIInChI=1S/C23H21F6NO2/c1-14(30-32-15(2)31)16-7-8-18-17-5-3-4-6-19(17)21(20(18)13-16,9-11-22(24,25)26)10-12-23(27,28)29/h3-8,13H,9-12H2,1-2H3/b30-14+
InChIKeySKPKREIEGOFLAP-AMVVHIIESA-N
MW457.41 g/mol
LogP6.93
Rot. Bonds6

About [(E)-1-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]ethylideneamino] acetate

[(E)-1-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]ethylideneamino] acetate (PubChem CID 118374076) has the molecular formula C23H21F6NO2 and a molecular weight of 457.41 g/mol. Its IUPAC name is [(E)-1-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]ethylideneamino] acetate.

Molecular Properties

Compound Name[(E)-1-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]ethylideneamino] acetate
PubChem CID118374076
Molecular FormulaC23H21F6NO2
Molecular Weight457.41 g/mol
Exact Mass457.15
IUPAC Name[(E)-1-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]ethylideneamino] acetate
SMILESCC(=O)O/N=C(\C)c1ccc2c(c1)C(CCC(F)(F)F)(CCC(F)(F)F)c1ccccc1-2
InChIInChI=1S/C23H21F6NO2/c1-14(30-32-15(2)31)16-7-8-18-17-5-3-4-6-19(17)21(20(18)13-16,9-11-22(24,25)26)10-12-23(27,28)29/h3-8,13H,9-12H2,1-2H3/b30-14+
InChIKeySKPKREIEGOFLAP-AMVVHIIESA-N
XLogP6.93
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.41
LogP ≤ 56.93
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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Frequently Asked Questions

What is the IUPAC name of [(E)-1-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]ethylideneamino] acetate?
The IUPAC name of [(E)-1-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]ethylideneamino] acetate (CID 118374076) is [(E)-1-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]ethylideneamino] acetate.
What is the SMILES notation for [(E)-1-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]ethylideneamino] acetate?
The canonical SMILES for [(E)-1-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]ethylideneamino] acetate is CC(=O)O/N=C(\C)c1ccc2c(c1)C(CCC(F)(F)F)(CCC(F)(F)F)c1ccccc1-2.
What is the InChIKey of [(E)-1-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]ethylideneamino] acetate?
The InChIKey is SKPKREIEGOFLAP-AMVVHIIESA-N. The full InChI is InChI=1S/C23H21F6NO2/c1-14(30-32-15(2)31)16-7-8-18-17-5-3-4-6-19(17)21(20(18)13-16,9-11-22(24,25)26)10-12-23(27,28)29/h3-8,13H,9-12H2,1-2H3/b30-14+.
What are the key properties of [(E)-1-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]ethylideneamino] acetate?
[(E)-1-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]ethylideneamino] acetate has a molecular weight of 457.41 g/mol, XLogP of 6.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]ethylideneamino] acetate is sourced from PubChem (CID 118374076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).