2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-6,6,6-trifluoro-2-methylhexanoic acid

C24H26F3NO4 — CID 104889928

IUPAC2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-6,6,6-trifluoro-2-methylhexanoic acid
SMILESCCN(C(=O)OCC1c2ccccc2-c2ccccc21)C(C)(CCCC(F)(F)F)C(=O)O
InChIInChI=1S/C24H26F3NO4/c1-3-28(23(2,21(29)30)13-8-14-24(25,26)27)22(31)32-15-20-18-11-6-4-9-16(18)17-10-5-7-12-19(17)20/h4-7,9-12,20H,3,8,13-15H2,1-2H3,(H,29,30)
InChIKeyVWCHCHKILONIPG-UHFFFAOYSA-N
MW449.47 g/mol
LogP5.83
Rot. Bonds8

About 2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-6,6,6-trifluoro-2-methylhexanoic acid

2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-6,6,6-trifluoro-2-methylhexanoic acid (PubChem CID 104889928) has the molecular formula C24H26F3NO4 and a molecular weight of 449.47 g/mol. Its IUPAC name is 2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-6,6,6-trifluoro-2-methylhexanoic acid.

Molecular Properties

Compound Name2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-6,6,6-trifluoro-2-methylhexanoic acid
PubChem CID104889928
Molecular FormulaC24H26F3NO4
Molecular Weight449.47 g/mol
Exact Mass449.18
IUPAC Name2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-6,6,6-trifluoro-2-methylhexanoic acid
SMILESCCN(C(=O)OCC1c2ccccc2-c2ccccc21)C(C)(CCCC(F)(F)F)C(=O)O
InChIInChI=1S/C24H26F3NO4/c1-3-28(23(2,21(29)30)13-8-14-24(25,26)27)22(31)32-15-20-18-11-6-4-9-16(18)17-10-5-7-12-19(17)20/h4-7,9-12,20H,3,8,13-15H2,1-2H3,(H,29,30)
InChIKeyVWCHCHKILONIPG-UHFFFAOYSA-N
XLogP5.83
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.47
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-6,6,6-trifluoro-2-methylhexanoic acid with MolForge

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Related Compounds

2-(2,4-dimethylphenyl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 103664930
2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-(3-fluorophenyl)butanoic acid
CID 104982116
3-cyclopropyl-2-[cyclopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-methylpropanoic acid
CID 104866498
2-[9H-fluoren-9-ylmethoxycarbonyl(trifluoromethyl)amino]propanoic acid
CID 155888114
9H-fluoren-9-ylmethyl N-amino-N-methylcarbamate
CID 10563828
(2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 18650330
(2R)-2-(3-benzhydrylphenyl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-sulfanylpropanoic acid
CID 87356548
(2R)-2-[N-(9H-fluoren-9-ylmethoxycarbonyl)anilino]-2-phenylpropanoic acid
CID 67594296
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoropentanoic acid
CID 22849769
9H-fluoren-9-ylmethyl N-hydroxy-N-propylcarbamate
CID 86810454
9H-fluoren-9-ylmethyl N-phenyl-N-propanoylcarbamate
CID 54097976
9H-fluoren-9-ylmethyl N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)carbamate
CID 107483352

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-6,6,6-trifluoro-2-methylhexanoic acid?
The IUPAC name of 2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-6,6,6-trifluoro-2-methylhexanoic acid (CID 104889928) is 2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-6,6,6-trifluoro-2-methylhexanoic acid.
What is the SMILES notation for 2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-6,6,6-trifluoro-2-methylhexanoic acid?
The canonical SMILES for 2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-6,6,6-trifluoro-2-methylhexanoic acid is CCN(C(=O)OCC1c2ccccc2-c2ccccc21)C(C)(CCCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-6,6,6-trifluoro-2-methylhexanoic acid?
The InChIKey is VWCHCHKILONIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3NO4/c1-3-28(23(2,21(29)30)13-8-14-24(25,26)27)22(31)32-15-20-18-11-6-4-9-16(18)17-10-5-7-12-19(17)20/h4-7,9-12,20H,3,8,13-15H2,1-2H3,(H,29,30).
What are the key properties of 2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-6,6,6-trifluoro-2-methylhexanoic acid?
2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-6,6,6-trifluoro-2-methylhexanoic acid has a molecular weight of 449.47 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-6,6,6-trifluoro-2-methylhexanoic acid is sourced from PubChem (CID 104889928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).