9-[4-(methylamino)butyl]-N-(2,2,2-trifluoroethyl)-4a,9a-dihydrofluorene-9-carboxamide

C21H25F3N2O — CID 59881473

IUPAC9-[4-(methylamino)butyl]-N-(2,2,2-trifluoroethyl)-4a,9a-dihydrofluorene-9-carboxamide
SMILESCNCCCCC1(C(=O)NCC(F)(F)F)c2ccccc2C2C=CC=CC21
InChIInChI=1S/C21H25F3N2O/c1-25-13-7-6-12-20(19(27)26-14-21(22,23)24)17-10-4-2-8-15(17)16-9-3-5-11-18(16)20/h2-5,8-11,15,17,25H,6-7,12-14H2,1H3,(H,26,27)
InChIKeyUUQVSYJGMCIYRG-UHFFFAOYSA-N
MW378.44 g/mol
LogP3.83
Rot. Bonds7

About 9-[4-(methylamino)butyl]-N-(2,2,2-trifluoroethyl)-4a,9a-dihydrofluorene-9-carboxamide

9-[4-(methylamino)butyl]-N-(2,2,2-trifluoroethyl)-4a,9a-dihydrofluorene-9-carboxamide (PubChem CID 59881473) has the molecular formula C21H25F3N2O and a molecular weight of 378.44 g/mol. Its IUPAC name is 9-[4-(methylamino)butyl]-N-(2,2,2-trifluoroethyl)-4a,9a-dihydrofluorene-9-carboxamide.

Molecular Properties

Compound Name9-[4-(methylamino)butyl]-N-(2,2,2-trifluoroethyl)-4a,9a-dihydrofluorene-9-carboxamide
PubChem CID59881473
Molecular FormulaC21H25F3N2O
Molecular Weight378.44 g/mol
Exact Mass378.19
IUPAC Name9-[4-(methylamino)butyl]-N-(2,2,2-trifluoroethyl)-4a,9a-dihydrofluorene-9-carboxamide
SMILESCNCCCCC1(C(=O)NCC(F)(F)F)c2ccccc2C2C=CC=CC21
InChIInChI=1S/C21H25F3N2O/c1-25-13-7-6-12-20(19(27)26-14-21(22,23)24)17-10-4-2-8-15(17)16-9-3-5-11-18(16)20/h2-5,8-11,15,17,25H,6-7,12-14H2,1H3,(H,26,27)
InChIKeyUUQVSYJGMCIYRG-UHFFFAOYSA-N
XLogP3.83
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 52195
Indecainide Hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 9-[4-(methylamino)butyl]-N-(2,2,2-trifluoroethyl)-4a,9a-dihydrofluorene-9-carboxamide?
The IUPAC name of 9-[4-(methylamino)butyl]-N-(2,2,2-trifluoroethyl)-4a,9a-dihydrofluorene-9-carboxamide (CID 59881473) is 9-[4-(methylamino)butyl]-N-(2,2,2-trifluoroethyl)-4a,9a-dihydrofluorene-9-carboxamide.
What is the SMILES notation for 9-[4-(methylamino)butyl]-N-(2,2,2-trifluoroethyl)-4a,9a-dihydrofluorene-9-carboxamide?
The canonical SMILES for 9-[4-(methylamino)butyl]-N-(2,2,2-trifluoroethyl)-4a,9a-dihydrofluorene-9-carboxamide is CNCCCCC1(C(=O)NCC(F)(F)F)c2ccccc2C2C=CC=CC21.
What is the InChIKey of 9-[4-(methylamino)butyl]-N-(2,2,2-trifluoroethyl)-4a,9a-dihydrofluorene-9-carboxamide?
The InChIKey is UUQVSYJGMCIYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O/c1-25-13-7-6-12-20(19(27)26-14-21(22,23)24)17-10-4-2-8-15(17)16-9-3-5-11-18(16)20/h2-5,8-11,15,17,25H,6-7,12-14H2,1H3,(H,26,27).
What are the key properties of 9-[4-(methylamino)butyl]-N-(2,2,2-trifluoroethyl)-4a,9a-dihydrofluorene-9-carboxamide?
9-[4-(methylamino)butyl]-N-(2,2,2-trifluoroethyl)-4a,9a-dihydrofluorene-9-carboxamide has a molecular weight of 378.44 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(methylamino)butyl]-N-(2,2,2-trifluoroethyl)-4a,9a-dihydrofluorene-9-carboxamide is sourced from PubChem (CID 59881473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).