[(E)-1-[9,9-bis(3,3,3-trifluoropropyl)-8,8a-dihydrofluoren-2-yl]ethylideneamino] acetate

C23H23F6NO2 — CID 118349113

IUPAC[(E)-1-[9,9-bis(3,3,3-trifluoropropyl)-8,8a-dihydrofluoren-2-yl]ethylideneamino] acetate
SMILESCC(=O)O/N=C(\C)c1ccc2c(c1)C(CCC(F)(F)F)(CCC(F)(F)F)C1CC=CC=C21
InChIInChI=1S/C23H23F6NO2/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/h3-5,7-8,13,19H,6,9-12H2,1-2H3/b30-14+
InChIKeyMJTMOYRCPSKSLJ-AMVVHIIESA-N
MW459.43 g/mol
LogP6.87
Rot. Bonds6

About [(E)-1-[9,9-bis(3,3,3-trifluoropropyl)-8,8a-dihydrofluoren-2-yl]ethylideneamino] acetate

[(E)-1-[9,9-bis(3,3,3-trifluoropropyl)-8,8a-dihydrofluoren-2-yl]ethylideneamino] acetate (PubChem CID 118349113) has the molecular formula C23H23F6NO2 and a molecular weight of 459.43 g/mol. Its IUPAC name is [(E)-1-[9,9-bis(3,3,3-trifluoropropyl)-8,8a-dihydrofluoren-2-yl]ethylideneamino] acetate.

Molecular Properties

Compound Name[(E)-1-[9,9-bis(3,3,3-trifluoropropyl)-8,8a-dihydrofluoren-2-yl]ethylideneamino] acetate
PubChem CID118349113
Molecular FormulaC23H23F6NO2
Molecular Weight459.43 g/mol
Exact Mass459.16
IUPAC Name[(E)-1-[9,9-bis(3,3,3-trifluoropropyl)-8,8a-dihydrofluoren-2-yl]ethylideneamino] acetate
SMILESCC(=O)O/N=C(\C)c1ccc2c(c1)C(CCC(F)(F)F)(CCC(F)(F)F)C1CC=CC=C21
InChIInChI=1S/C23H23F6NO2/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/h3-5,7-8,13,19H,6,9-12H2,1-2H3/b30-14+
InChIKeyMJTMOYRCPSKSLJ-AMVVHIIESA-N
XLogP6.87
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.43
LogP ≤ 56.87
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)-8,8a-dihydrofluoren-2-yl]ethylideneamino] acetate?
The IUPAC name of [(E)-1-[9,9-bis(3,3,3-trifluoropropyl)-8,8a-dihydrofluoren-2-yl]ethylideneamino] acetate (CID 118349113) is [(E)-1-[9,9-bis(3,3,3-trifluoropropyl)-8,8a-dihydrofluoren-2-yl]ethylideneamino] acetate.
What is the SMILES notation for [(E)-1-[9,9-bis(3,3,3-trifluoropropyl)-8,8a-dihydrofluoren-2-yl]ethylideneamino] acetate?
The canonical SMILES for [(E)-1-[9,9-bis(3,3,3-trifluoropropyl)-8,8a-dihydrofluoren-2-yl]ethylideneamino] acetate is CC(=O)O/N=C(\C)c1ccc2c(c1)C(CCC(F)(F)F)(CCC(F)(F)F)C1CC=CC=C21.
What is the InChIKey of [(E)-1-[9,9-bis(3,3,3-trifluoropropyl)-8,8a-dihydrofluoren-2-yl]ethylideneamino] acetate?
The InChIKey is MJTMOYRCPSKSLJ-AMVVHIIESA-N. The full InChI is InChI=1S/C23H23F6NO2/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/h3-5,7-8,13,19H,6,9-12H2,1-2H3/b30-14+.
What are the key properties of [(E)-1-[9,9-bis(3,3,3-trifluoropropyl)-8,8a-dihydrofluoren-2-yl]ethylideneamino] acetate?
[(E)-1-[9,9-bis(3,3,3-trifluoropropyl)-8,8a-dihydrofluoren-2-yl]ethylideneamino] acetate has a molecular weight of 459.43 g/mol, XLogP of 6.87, 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)-8,8a-dihydrofluoren-2-yl]ethylideneamino] acetate is sourced from PubChem (CID 118349113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).