3-amino-4-(2,2,3,3,4,4,5,5-octafluoropentoxy)butanoic acid

C9H11F8NO3 — CID 170872803

IUPAC3-amino-4-(2,2,3,3,4,4,5,5-octafluoropentoxy)butanoic acid
SMILESNC(COCC(F)(F)C(F)(F)C(F)(F)C(F)F)CC(=O)O
InChIInChI=1S/C9H11F8NO3/c10-6(11)8(14,15)9(16,17)7(12,13)3-21-2-4(18)1-5(19)20/h4,6H,1-3,18H2,(H,19,20)
InChIKeyXFYLDHCVOICOPG-UHFFFAOYSA-N
MW333.18 g/mol
LogP1.98
Rot. Bonds9

About 3-amino-4-(2,2,3,3,4,4,5,5-octafluoropentoxy)butanoic acid

3-amino-4-(2,2,3,3,4,4,5,5-octafluoropentoxy)butanoic acid (PubChem CID 170872803) has the molecular formula C9H11F8NO3 and a molecular weight of 333.18 g/mol. Its IUPAC name is 3-amino-4-(2,2,3,3,4,4,5,5-octafluoropentoxy)butanoic acid.

Molecular Properties

Compound Name3-amino-4-(2,2,3,3,4,4,5,5-octafluoropentoxy)butanoic acid
PubChem CID170872803
Molecular FormulaC9H11F8NO3
Molecular Weight333.18 g/mol
Exact Mass333.06
IUPAC Name3-amino-4-(2,2,3,3,4,4,5,5-octafluoropentoxy)butanoic acid
SMILESNC(COCC(F)(F)C(F)(F)C(F)(F)C(F)F)CC(=O)O
InChIInChI=1S/C9H11F8NO3/c10-6(11)8(14,15)9(16,17)7(12,13)3-21-2-4(18)1-5(19)20/h4,6H,1-3,18H2,(H,19,20)
InChIKeyXFYLDHCVOICOPG-UHFFFAOYSA-N
XLogP1.98
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propane-1,2-diol
CID 14909231
1,3-bis(2,2,3,3,4,4,5,5,6,6-decafluorohexoxy)propan-2-ol
CID 172565018
bis(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
CID 22373366
2,2,3,3,4,4,5,5-octafluoropentyl 2,2,3,3,4,4,5,5-octafluoropentanoate
CID 134871742
2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethanamine
CID 134263886
bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl) carbonate
CID 99769617
2-amino-3-(2,2,3,3,4,4,5,5-octafluoropentoxysulfonyl)propanoic acid
CID 3564802
1-[4-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-ol
CID 58194915
4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate
CID 91734901
2,2,3,3,4,4,5,5-octafluoropentyl 2,2,3,3-tetramethylbutanoate
CID 166810499
S-[2-chloro-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl] benzenecarbothioate
CID 133064112
1,1,2,2,3,3,4,4-octafluoro-5-(1,2,2-trifluoroethenoxy)pentane
CID 10018385

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2,2,3,3,4,4,5,5-octafluoropentoxy)butanoic acid?
The IUPAC name of 3-amino-4-(2,2,3,3,4,4,5,5-octafluoropentoxy)butanoic acid (CID 170872803) is 3-amino-4-(2,2,3,3,4,4,5,5-octafluoropentoxy)butanoic acid.
What is the SMILES notation for 3-amino-4-(2,2,3,3,4,4,5,5-octafluoropentoxy)butanoic acid?
The canonical SMILES for 3-amino-4-(2,2,3,3,4,4,5,5-octafluoropentoxy)butanoic acid is NC(COCC(F)(F)C(F)(F)C(F)(F)C(F)F)CC(=O)O.
What is the InChIKey of 3-amino-4-(2,2,3,3,4,4,5,5-octafluoropentoxy)butanoic acid?
The InChIKey is XFYLDHCVOICOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F8NO3/c10-6(11)8(14,15)9(16,17)7(12,13)3-21-2-4(18)1-5(19)20/h4,6H,1-3,18H2,(H,19,20).
What are the key properties of 3-amino-4-(2,2,3,3,4,4,5,5-octafluoropentoxy)butanoic acid?
3-amino-4-(2,2,3,3,4,4,5,5-octafluoropentoxy)butanoic acid has a molecular weight of 333.18 g/mol, XLogP of 1.98, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2,2,3,3,4,4,5,5-octafluoropentoxy)butanoic acid is sourced from PubChem (CID 170872803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).