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

C31H27F6NO3 — CID 134459610

IUPAC[(E)-[1-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate
SMILESCC(=O)O/N=C(\Cc1cccc(C)c1)C(=O)c1ccc2c(c1)C(CCC(F)(F)F)(CCC(F)(F)F)c1ccccc1-2
InChIInChI=1S/C31H27F6NO3/c1-19-6-5-7-21(16-19)17-27(38-41-20(2)39)28(40)22-10-11-24-23-8-3-4-9-25(23)29(26(24)18-22,12-14-30(32,33)34)13-15-31(35,36)37/h3-11,16,18H,12-15,17H2,1-2H3/b38-27+
InChIKeySVXHQYJJDRCSRN-ACPRRRJJSA-N
MW575.55 g/mol
LogP8.29
Rot. Bonds9

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

[(E)-[1-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate (PubChem CID 134459610) has the molecular formula C31H27F6NO3 and a molecular weight of 575.55 g/mol. Its IUPAC name is [(E)-[1-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[1-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate
PubChem CID134459610
Molecular FormulaC31H27F6NO3
Molecular Weight575.55 g/mol
Exact Mass575.19
IUPAC Name[(E)-[1-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate
SMILESCC(=O)O/N=C(\Cc1cccc(C)c1)C(=O)c1ccc2c(c1)C(CCC(F)(F)F)(CCC(F)(F)F)c1ccccc1-2
InChIInChI=1S/C31H27F6NO3/c1-19-6-5-7-21(16-19)17-27(38-41-20(2)39)28(40)22-10-11-24-23-8-3-4-9-25(23)29(26(24)18-22,12-14-30(32,33)34)13-15-31(35,36)37/h3-11,16,18H,12-15,17H2,1-2H3/b38-27+
InChIKeySVXHQYJJDRCSRN-ACPRRRJJSA-N
XLogP8.29
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.55
LogP ≤ 58.29
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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Related Compounds

[(E)-[1-[9,9-bis(2-phenylethyl)fluoren-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate
CID 134453811
[(E)-[1-[9,9-bis(2-bromoethyl)fluoren-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate
CID 134453812
[(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
[(E)-[5-(4-chlorophenyl)sulfanyl-1-oxo-1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]pentan-2-ylidene]amino] acetate
CID 172983040
[(E)-[1-(9,9-diethylfluoren-2-yl)-1-oxobutan-2-ylidene]amino] acetate
CID 177419510
[(E)-[2-[9,9-bis(2-phenylethyl)fluoren-2-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate
CID 122597232
[[1-(9,9-diethylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate
CID 122685051
[(E)-[2-(9,9-dipropylfluoren-2-yl)-1-(2-methylnaphthalen-1-yl)-2-oxoethylidene]amino] acetate;[(Z)-[2-(9,9-dipropylfluoren-2-yl)-1-(2-methyl-6-phenylphenyl)-2-oxoethylidene]amino] acetate
CID 172928026
benzyl (4E)-4-acetyloxyimino-5-(9,9-dipropylfluoren-2-yl)-5-oxopentanoate;butyl (4E)-4-acetyloxyimino-5-(9,9-dipropylfluoren-2-yl)-5-oxopentanoate;methyl 3-[2-[(2E)-2-acetyloxyimino-2-(2-methylphenyl)acetyl]-9-(3-methoxy-3-oxopropyl)fluoren-9-yl]propanoate
CID 172939080
1-(9,9-dipropylfluoren-2-yl)-2-phenylethanone
CID 129094188
[(Z)-[1-(9,9-diethylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] butanoate
CID 122695465
[(E)-[1-(2-methylphenyl)-2-[7-(naphthalene-1-carbonyl)-9,9-dipropylfluoren-2-yl]-2-oxoethylidene]amino] acetate
CID 122597198

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate?
The IUPAC name of [(E)-[1-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate (CID 134459610) is [(E)-[1-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]-3-(3-methylphenyl)-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-(3-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate?
The canonical SMILES for [(E)-[1-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate is CC(=O)O/N=C(\Cc1cccc(C)c1)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-(3-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate?
The InChIKey is SVXHQYJJDRCSRN-ACPRRRJJSA-N. The full InChI is InChI=1S/C31H27F6NO3/c1-19-6-5-7-21(16-19)17-27(38-41-20(2)39)28(40)22-10-11-24-23-8-3-4-9-25(23)29(26(24)18-22,12-14-30(32,33)34)13-15-31(35,36)37/h3-11,16,18H,12-15,17H2,1-2H3/b38-27+.
What are the key properties of [(E)-[1-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate?
[(E)-[1-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate has a molecular weight of 575.55 g/mol, XLogP of 8.29, 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-(3-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate is sourced from PubChem (CID 134459610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).