[(Z)-[2-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]-1-(6-methylcyclohexa-1,3-dien-1-yl)-2-oxoethylidene]amino] acetate

C30H27F6NO3 — CID 154029738

About [(Z)-[2-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]-1-(6-methylcyclohexa-1,3-dien-1-yl)-2-oxoethylidene]amino] acetate

[(Z)-[2-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]-1-(6-methylcyclohexa-1,3-dien-1-yl)-2-oxoethylidene]amino] acetate (PubChem CID 154029738) has the molecular formula C30H27F6NO3 and a molecular weight of 563.54 g/mol. Its IUPAC name is [(Z)-[2-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]-1-(6-methylcyclohexa-1,3-dien-1-yl)-2-oxoethylidene]amino] acetate.

Molecular Properties

• Compound Name: [(Z)-[2-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]-1-(6-methylcyclohexa-1,3-dien-1-yl)-2-oxoethylidene]amino] acetate
• PubChem CID: 154029738
• Molecular Formula: C30H27F6NO3
• Molecular Weight: 563.54 g/mol
• Exact Mass: 563.19
• IUPAC Name: [(Z)-[2-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]-1-(6-methylcyclohexa-1,3-dien-1-yl)-2-oxoethylidene]amino] acetate
• SMILES: CC(=O)O/N=C(\C(=O)c1ccc2c(c1)C(CCC(F)(F)F)(CCC(F)(F)F)c1ccccc1-2)C1=CC=CCC1C
• InChI: InChI=1S/C30H27F6NO3/c1-18-7-3-4-8-21(18)26(37-40-19(2)38)27(39)20-11-12-23-22-9-5-6-10-24(22)28(25(23)17-20,13-15-29(31,32)33)14-16-30(34,35)36/h3-6,8-12,17-18H,7,13-16H2,1-2H3/b37-26-
• InChIKey: XSDRWGIXDAVMNF-UOZKZNBHSA-N
• XLogP: 8.26
• TPSA: 55.73 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.54
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-[2-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]-1-(6-methylcyclohexa-1,3-dien-1-yl)-2-oxoethylidene]amino] acetate?

The IUPAC name of [(Z)-[2-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]-1-(6-methylcyclohexa-1,3-dien-1-yl)-2-oxoethylidene]amino] acetate (CID 154029738) is [(Z)-[2-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]-1-(6-methylcyclohexa-1,3-dien-1-yl)-2-oxoethylidene]amino] acetate.

What is the SMILES notation for [(Z)-[2-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]-1-(6-methylcyclohexa-1,3-dien-1-yl)-2-oxoethylidene]amino] acetate?

The canonical SMILES for [(Z)-[2-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]-1-(6-methylcyclohexa-1,3-dien-1-yl)-2-oxoethylidene]amino] acetate is CC(=O)O/N=C(\C(=O)c1ccc2c(c1)C(CCC(F)(F)F)(CCC(F)(F)F)c1ccccc1-2)C1=CC=CCC1C.

What is the InChIKey of [(Z)-[2-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]-1-(6-methylcyclohexa-1,3-dien-1-yl)-2-oxoethylidene]amino] acetate?

The InChIKey is XSDRWGIXDAVMNF-UOZKZNBHSA-N. The full InChI is InChI=1S/C30H27F6NO3/c1-18-7-3-4-8-21(18)26(37-40-19(2)38)27(39)20-11-12-23-22-9-5-6-10-24(22)28(25(23)17-20,13-15-29(31,32)33)14-16-30(34,35)36/h3-6,8-12,17-18H,7,13-16H2,1-2H3/b37-26-.

What are the key properties of [(Z)-[2-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]-1-(6-methylcyclohexa-1,3-dien-1-yl)-2-oxoethylidene]amino] acetate?

[(Z)-[2-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]-1-(6-methylcyclohexa-1,3-dien-1-yl)-2-oxoethylidene]amino] acetate has a molecular weight of 563.54 g/mol, XLogP of 8.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[2-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]-1-(6-methylcyclohexa-1,3-dien-1-yl)-2-oxoethylidene]amino] acetate is sourced from PubChem (CID 154029738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).