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

C26H33F3NO4P — CID 18409270

IUPAC9-(4-dipropoxyphosphorylbutyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESCCCOP(=O)(CCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21)OCCC
InChIInChI=1S/C26H33F3NO4P/c1-3-16-33-35(32,34-17-4-2)18-10-9-15-25(24(31)30-19-26(27,28)29)22-13-7-5-11-20(22)21-12-6-8-14-23(21)25/h5-8,11-14H,3-4,9-10,15-19H2,1-2H3,(H,30,31)
InChIKeyXUDISRPMIOZZCY-UHFFFAOYSA-N
MW511.52 g/mol
LogP6.85
Rot. Bonds13

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

9-(4-dipropoxyphosphorylbutyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (PubChem CID 18409270) has the molecular formula C26H33F3NO4P and a molecular weight of 511.52 g/mol. Its IUPAC name is 9-(4-dipropoxyphosphorylbutyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

Molecular Properties

Compound Name9-(4-dipropoxyphosphorylbutyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
PubChem CID18409270
Molecular FormulaC26H33F3NO4P
Molecular Weight511.52 g/mol
Exact Mass511.21
IUPAC Name9-(4-dipropoxyphosphorylbutyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESCCCOP(=O)(CCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21)OCCC
InChIInChI=1S/C26H33F3NO4P/c1-3-16-33-35(32,34-17-4-2)18-10-9-15-25(24(31)30-19-26(27,28)29)22-13-7-5-11-20(22)21-12-6-8-14-23(21)25/h5-8,11-14H,3-4,9-10,15-19H2,1-2H3,(H,30,31)
InChIKeyXUDISRPMIOZZCY-UHFFFAOYSA-N
XLogP6.85
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.52
LogP ≤ 56.85
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-(dibutoxyphosphinyl)butyl]-9H-fluorene-9-carboxamide
CID 18409247
[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-dipropoxyphosphorylbutyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The IUPAC name of 9-(4-dipropoxyphosphorylbutyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (CID 18409270) is 9-(4-dipropoxyphosphorylbutyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.
What is the SMILES notation for 9-(4-dipropoxyphosphorylbutyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The canonical SMILES for 9-(4-dipropoxyphosphorylbutyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is CCCOP(=O)(CCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21)OCCC.
What is the InChIKey of 9-(4-dipropoxyphosphorylbutyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The InChIKey is XUDISRPMIOZZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3NO4P/c1-3-16-33-35(32,34-17-4-2)18-10-9-15-25(24(31)30-19-26(27,28)29)22-13-7-5-11-20(22)21-12-6-8-14-23(21)25/h5-8,11-14H,3-4,9-10,15-19H2,1-2H3,(H,30,31).
What are the key properties of 9-(4-dipropoxyphosphorylbutyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
9-(4-dipropoxyphosphorylbutyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide has a molecular weight of 511.52 g/mol, XLogP of 6.85, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-dipropoxyphosphorylbutyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is sourced from PubChem (CID 18409270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).