[[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino] butane-1-sulfonate

C19H18F3NO3S — CID 76679356

IUPAC[[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino] butane-1-sulfonate
SMILESCCCCS(=O)(=O)ON=C(c1ccc2c(c1)Cc1ccccc1-2)C(F)(F)F
InChIInChI=1S/C19H18F3NO3S/c1-2-3-10-27(24,25)26-23-18(19(20,21)22)14-8-9-17-15(12-14)11-13-6-4-5-7-16(13)17/h4-9,12H,2-3,10-11H2,1H3
InChIKeyYCPMBPJHTFCLOI-UHFFFAOYSA-N
MW397.42 g/mol
LogP4.67
Rot. Bonds6

About [[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino] butane-1-sulfonate

[[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino] butane-1-sulfonate (PubChem CID 76679356) has the molecular formula C19H18F3NO3S and a molecular weight of 397.42 g/mol. Its IUPAC name is [[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino] butane-1-sulfonate.

Molecular Properties

Compound Name[[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino] butane-1-sulfonate
PubChem CID76679356
Molecular FormulaC19H18F3NO3S
Molecular Weight397.42 g/mol
Exact Mass397.10
IUPAC Name[[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino] butane-1-sulfonate
SMILESCCCCS(=O)(=O)ON=C(c1ccc2c(c1)Cc1ccccc1-2)C(F)(F)F
InChIInChI=1S/C19H18F3NO3S/c1-2-3-10-27(24,25)26-23-18(19(20,21)22)14-8-9-17-15(12-14)11-13-6-4-5-7-16(13)17/h4-9,12H,2-3,10-11H2,1H3
InChIKeyYCPMBPJHTFCLOI-UHFFFAOYSA-N
XLogP4.67
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(6H-Perfluorohexyl)-1-(fluoren-2-yl)-N-(perfluorobutyl)sulfonyloxymethanimine
CID 57599469
1-(9H-Fluoren-2-yl)-2,2,3,3,4,4,5,5-octafluoro-1-pentanone O-[(perfluorobutyl)sulfonyl]oxime
CID 74953520
1-(9H-Fluoren-2-yl)-perfluoro-1-butanone O-[(perfluorobutyl)sulfonyl]oxime
CID 74953602
9H-Fluoren-9-one O-[(perfluorobutyl)sulfonyl]oxime
CID 85907340
[(Z)-[1-(9H-fluoren-2-yl)-2,2,3,3,4,4,5,5-octafluoropentylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 44216909
[(Z)-[1-(9H-fluoren-2-yl)-2,2,3,3,4,4,4-heptafluorobutylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 44217082
[[1-(9H-fluoren-3-yl)-2,2,2-trifluoroethylidene]amino] trifluoromethanesulfonate
CID 57574364
[(Z)-[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino] butane-1-sulfonate
CID 58051955
[(Z)-[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 58214225
[[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino] phenylmethanesulfonate
CID 59217488
[[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino] trifluoromethanesulfonate
CID 59749959
[(E)-[1-(4-butan-2-ylphenyl)-2,2,2-trifluoroethylidene]amino] butane-1-sulfonate
CID 59801375

Frequently Asked Questions

What is the IUPAC name of [[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino] butane-1-sulfonate?
The IUPAC name of [[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino] butane-1-sulfonate (CID 76679356) is [[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino] butane-1-sulfonate.
What is the SMILES notation for [[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino] butane-1-sulfonate?
The canonical SMILES for [[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino] butane-1-sulfonate is CCCCS(=O)(=O)ON=C(c1ccc2c(c1)Cc1ccccc1-2)C(F)(F)F.
What is the InChIKey of [[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino] butane-1-sulfonate?
The InChIKey is YCPMBPJHTFCLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO3S/c1-2-3-10-27(24,25)26-23-18(19(20,21)22)14-8-9-17-15(12-14)11-13-6-4-5-7-16(13)17/h4-9,12H,2-3,10-11H2,1H3.
What are the key properties of [[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino] butane-1-sulfonate?
[[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino] butane-1-sulfonate has a molecular weight of 397.42 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino] butane-1-sulfonate is sourced from PubChem (CID 76679356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).