2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoic acid

C25H18F13NO4 — CID 164740980

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoic acid
SMILESO=C(NC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H18F13NO4/c26-20(27,21(28,29)22(30,31)23(32,33)24(34,35)25(36,37)38)10-9-17(18(40)41)39-19(42)43-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16-17H,9-11H2,(H,39,42)(H,40,41)
InChIKeyRXNYUVZEWYBZKA-UHFFFAOYSA-N
MW643.40 g/mol
LogP7.50
Rot. Bonds11

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoic acid (PubChem CID 164740980) has the molecular formula C25H18F13NO4 and a molecular weight of 643.40 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoic acid
PubChem CID164740980
Molecular FormulaC25H18F13NO4
Molecular Weight643.40 g/mol
Exact Mass643.10
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoic acid
SMILESO=C(NC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H18F13NO4/c26-20(27,21(28,29)22(30,31)23(32,33)24(34,35)25(36,37)38)10-9-17(18(40)41)39-19(42)43-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16-17H,9-11H2,(H,39,42)(H,40,41)
InChIKeyRXNYUVZEWYBZKA-UHFFFAOYSA-N
XLogP7.50
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.40
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoic acid with MolForge

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Related Compounds

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoropentanoic acid
CID 22849769
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxy-5-methylhexanoic acid
CID 103033871
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid
CID 26985911
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 171397165
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(trifluoromethylsulfanyl)propanoic acid
CID 155270887
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptanoic acid
CID 103819744
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-6-phenylhexanoic acid
CID 90091636
2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992
(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67718398
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
CID 70700086

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoic acid (CID 164740980) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoic acid is O=C(NC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoic acid?
The InChIKey is RXNYUVZEWYBZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F13NO4/c26-20(27,21(28,29)22(30,31)23(32,33)24(34,35)25(36,37)38)10-9-17(18(40)41)39-19(42)43-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16-17H,9-11H2,(H,39,42)(H,40,41).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoic acid has a molecular weight of 643.40 g/mol, XLogP of 7.50, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoic acid is sourced from PubChem (CID 164740980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).