9-(4-dibutoxyphosphorylbutyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

C28H37F3NO4P — CID 18409247

IUPAC9-(4-dibutoxyphosphorylbutyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESCCCCOP(=O)(CCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21)OCCCC
InChIInChI=1S/C28H37F3NO4P/c1-3-5-18-35-37(34,36-19-6-4-2)20-12-11-17-27(26(33)32-21-28(29,30)31)24-15-9-7-13-22(24)23-14-8-10-16-25(23)27/h7-10,13-16H,3-6,11-12,17-21H2,1-2H3,(H,32,33)
InChIKeyZBRIXVGXTYFFNW-UHFFFAOYSA-N
MW539.58 g/mol
LogP7.63
Rot. Bonds15

About 9-(4-dibutoxyphosphorylbutyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

9-(4-dibutoxyphosphorylbutyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (PubChem CID 18409247) has the molecular formula C28H37F3NO4P and a molecular weight of 539.58 g/mol. Its IUPAC name is 9-(4-dibutoxyphosphorylbutyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

Molecular Properties

Compound Name9-(4-dibutoxyphosphorylbutyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
PubChem CID18409247
Molecular FormulaC28H37F3NO4P
Molecular Weight539.58 g/mol
Exact Mass539.24
IUPAC Name9-(4-dibutoxyphosphorylbutyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESCCCCOP(=O)(CCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21)OCCCC
InChIInChI=1S/C28H37F3NO4P/c1-3-5-18-35-37(34,36-19-6-4-2)20-12-11-17-27(26(33)32-21-28(29,30)31)24-15-9-7-13-22(24)23-14-8-10-16-25(23)27/h7-10,13-16H,3-6,11-12,17-21H2,1-2H3,(H,32,33)
InChIKeyZBRIXVGXTYFFNW-UHFFFAOYSA-N
XLogP7.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.58
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-(4-dibutoxyphosphorylbutyl)-N-(2-morpholin-4-ylethyl)fluorene-9-carboxamide
CID 10231635
N-(2,2,2-Trifluoroethyl)-9-[4-(diethoxyphosphinyl)butyl]-9H-fluorene-9-carboxamide
CID 15428263
N-(2,2,2-Trifluoroethyl)-9-[4-(dipropoxyphosphinyl)butyl]-9H-fluorene-9-carboxamide
CID 18409270
[4-(9-Propylcarbamoyl-9H-fluoren-9-yl)-butyl]-phosphonic acid diethyl ester
CID 18409286
N-(2,2,2-Trifluoroethyl)-9-[5-(dibutoxyphosphinyl)pentyl]-9H-fluorene-9-carboxamide
CID 18409375
[4-(9-Propylcarbamoyl-9H-fluoren-9-yl)-butyl]-phosphonic acid dibutyl ester
CID 18409378
N-(2,2,2-Trifluoroethyl)-9-[6-(dibutoxyphosphinyl)hexyl]-9H-fluorene-9-carboxamide
CID 22891387
[4-(9-Benzylcarbamoyl-9H-fluoren-9-yl)-butyl]-phosphonic acid dibutyl ester
CID 22891578
[4-(9-Butylcarbamoyl-9H-fluoren-9-yl)-butyl]-phosphonic acid dibutyl ester
CID 22891585
N-(2,2,2-Trifluoroethyl)-9-[4-(diisopropoxyphosphinyl)butyl]-9H-fluorene-9-carboxamide
CID 44276478
9-[4-[bis(2,2-dimethylpropoxy)phosphoryl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 44276386
9-[4-[bis(2-methylpropoxy)phosphoryl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 44276464

Frequently Asked Questions

What is the IUPAC name of 9-(4-dibutoxyphosphorylbutyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The IUPAC name of 9-(4-dibutoxyphosphorylbutyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (CID 18409247) is 9-(4-dibutoxyphosphorylbutyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.
What is the SMILES notation for 9-(4-dibutoxyphosphorylbutyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The canonical SMILES for 9-(4-dibutoxyphosphorylbutyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is CCCCOP(=O)(CCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21)OCCCC.
What is the InChIKey of 9-(4-dibutoxyphosphorylbutyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The InChIKey is ZBRIXVGXTYFFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F3NO4P/c1-3-5-18-35-37(34,36-19-6-4-2)20-12-11-17-27(26(33)32-21-28(29,30)31)24-15-9-7-13-22(24)23-14-8-10-16-25(23)27/h7-10,13-16H,3-6,11-12,17-21H2,1-2H3,(H,32,33).
What are the key properties of 9-(4-dibutoxyphosphorylbutyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
9-(4-dibutoxyphosphorylbutyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide has a molecular weight of 539.58 g/mol, XLogP of 7.63, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-dibutoxyphosphorylbutyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is sourced from PubChem (CID 18409247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).