9-(5-dibutoxyphosphorylpentyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

C29H39F3NO4P — CID 18409375

IUPAC9-(5-dibutoxyphosphorylpentyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESCCCCOP(=O)(CCCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21)OCCCC
InChIInChI=1S/C29H39F3NO4P/c1-3-5-19-36-38(35,37-20-6-4-2)21-13-7-12-18-28(27(34)33-22-29(30,31)32)25-16-10-8-14-23(25)24-15-9-11-17-26(24)28/h8-11,14-17H,3-7,12-13,18-22H2,1-2H3,(H,33,34)
InChIKeyIQLZZEZKIZTQFZ-UHFFFAOYSA-N
MW553.60 g/mol
LogP8.02
Rot. Bonds16

About 9-(5-dibutoxyphosphorylpentyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

9-(5-dibutoxyphosphorylpentyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (PubChem CID 18409375) has the molecular formula C29H39F3NO4P and a molecular weight of 553.60 g/mol. Its IUPAC name is 9-(5-dibutoxyphosphorylpentyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

Molecular Properties

Compound Name9-(5-dibutoxyphosphorylpentyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
PubChem CID18409375
Molecular FormulaC29H39F3NO4P
Molecular Weight553.60 g/mol
Exact Mass553.26
IUPAC Name9-(5-dibutoxyphosphorylpentyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESCCCCOP(=O)(CCCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21)OCCCC
InChIInChI=1S/C29H39F3NO4P/c1-3-5-19-36-38(35,37-20-6-4-2)21-13-7-12-18-28(27(34)33-22-29(30,31)32)25-16-10-8-14-23(25)24-15-9-11-17-26(24)28/h8-11,14-17H,3-7,12-13,18-22H2,1-2H3,(H,33,34)
InChIKeyIQLZZEZKIZTQFZ-UHFFFAOYSA-N
XLogP8.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.60
LogP ≤ 58.02
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
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
[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-(5-dibutoxyphosphorylpentyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The IUPAC name of 9-(5-dibutoxyphosphorylpentyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (CID 18409375) is 9-(5-dibutoxyphosphorylpentyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.
What is the SMILES notation for 9-(5-dibutoxyphosphorylpentyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The canonical SMILES for 9-(5-dibutoxyphosphorylpentyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is CCCCOP(=O)(CCCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21)OCCCC.
What is the InChIKey of 9-(5-dibutoxyphosphorylpentyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The InChIKey is IQLZZEZKIZTQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F3NO4P/c1-3-5-19-36-38(35,37-20-6-4-2)21-13-7-12-18-28(27(34)33-22-29(30,31)32)25-16-10-8-14-23(25)24-15-9-11-17-26(24)28/h8-11,14-17H,3-7,12-13,18-22H2,1-2H3,(H,33,34).
What are the key properties of 9-(5-dibutoxyphosphorylpentyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
9-(5-dibutoxyphosphorylpentyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide has a molecular weight of 553.60 g/mol, XLogP of 8.02, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-dibutoxyphosphorylpentyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is sourced from PubChem (CID 18409375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).