[(E)-[1-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]-3-cyclohexyl-1-oxopropan-2-ylidene]amino] acetate

C30H31F6NO3 — CID 122597231

IUPAC[(E)-[1-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]-3-cyclohexyl-1-oxopropan-2-ylidene]amino] acetate
SMILESCC(=O)O/N=C(\CC1CCCCC1)C(=O)c1ccc2c(c1)C(CCC(F)(F)F)(CCC(F)(F)F)c1ccccc1-2
InChIInChI=1S/C30H31F6NO3/c1-19(38)40-37-26(17-20-7-3-2-4-8-20)27(39)21-11-12-23-22-9-5-6-10-24(22)28(25(23)18-21,13-15-29(31,32)33)14-16-30(34,35)36/h5-6,9-12,18,20H,2-4,7-8,13-17H2,1H3/b37-26+
InChIKeyKBRBBGZBUOTYBT-AVLPFNLUSA-N
MW567.57 g/mol
LogP8.71
Rot. Bonds9

About [(E)-[1-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]-3-cyclohexyl-1-oxopropan-2-ylidene]amino] acetate

[(E)-[1-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]-3-cyclohexyl-1-oxopropan-2-ylidene]amino] acetate (PubChem CID 122597231) has the molecular formula C30H31F6NO3 and a molecular weight of 567.57 g/mol. Its IUPAC name is [(E)-[1-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]-3-cyclohexyl-1-oxopropan-2-ylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[1-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]-3-cyclohexyl-1-oxopropan-2-ylidene]amino] acetate
PubChem CID122597231
Molecular FormulaC30H31F6NO3
Molecular Weight567.57 g/mol
Exact Mass567.22
IUPAC Name[(E)-[1-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]-3-cyclohexyl-1-oxopropan-2-ylidene]amino] acetate
SMILESCC(=O)O/N=C(\CC1CCCCC1)C(=O)c1ccc2c(c1)C(CCC(F)(F)F)(CCC(F)(F)F)c1ccccc1-2
InChIInChI=1S/C30H31F6NO3/c1-19(38)40-37-26(17-20-7-3-2-4-8-20)27(39)21-11-12-23-22-9-5-6-10-24(22)28(25(23)18-21,13-15-29(31,32)33)14-16-30(34,35)36/h5-6,9-12,18,20H,2-4,7-8,13-17H2,1H3/b37-26+
InChIKeyKBRBBGZBUOTYBT-AVLPFNLUSA-N
XLogP8.71
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.57
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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]-3-cyclohexyl-1-oxopropan-2-ylidene]amino] acetate?
The IUPAC name of [(E)-[1-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]-3-cyclohexyl-1-oxopropan-2-ylidene]amino] acetate (CID 122597231) is [(E)-[1-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]-3-cyclohexyl-1-oxopropan-2-ylidene]amino] acetate.
What is the SMILES notation for [(E)-[1-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]-3-cyclohexyl-1-oxopropan-2-ylidene]amino] acetate?
The canonical SMILES for [(E)-[1-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]-3-cyclohexyl-1-oxopropan-2-ylidene]amino] acetate is CC(=O)O/N=C(\CC1CCCCC1)C(=O)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]-3-cyclohexyl-1-oxopropan-2-ylidene]amino] acetate?
The InChIKey is KBRBBGZBUOTYBT-AVLPFNLUSA-N. The full InChI is InChI=1S/C30H31F6NO3/c1-19(38)40-37-26(17-20-7-3-2-4-8-20)27(39)21-11-12-23-22-9-5-6-10-24(22)28(25(23)18-21,13-15-29(31,32)33)14-16-30(34,35)36/h5-6,9-12,18,20H,2-4,7-8,13-17H2,1H3/b37-26+.
What are the key properties of [(E)-[1-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]-3-cyclohexyl-1-oxopropan-2-ylidene]amino] acetate?
[(E)-[1-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]-3-cyclohexyl-1-oxopropan-2-ylidene]amino] acetate has a molecular weight of 567.57 g/mol, XLogP of 8.71, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]-3-cyclohexyl-1-oxopropan-2-ylidene]amino] acetate is sourced from PubChem (CID 122597231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).