2-methyl-5-(2,2,3,3,3-pentafluoropropoxy)-2-(propan-2-ylamino)pentanoic acid

C12H20F5NO3 — CID 103725386

IUPAC2-methyl-5-(2,2,3,3,3-pentafluoropropoxy)-2-(propan-2-ylamino)pentanoic acid
SMILESCC(C)NC(C)(CCCOCC(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C12H20F5NO3/c1-8(2)18-10(3,9(19)20)5-4-6-21-7-11(13,14)12(15,16)17/h8,18H,4-7H2,1-3H3,(H,19,20)
InChIKeyMSLUZXNIKTXTEH-UHFFFAOYSA-N
MW321.29 g/mol
LogP2.82
Rot. Bonds9

About 2-methyl-5-(2,2,3,3,3-pentafluoropropoxy)-2-(propan-2-ylamino)pentanoic acid

2-methyl-5-(2,2,3,3,3-pentafluoropropoxy)-2-(propan-2-ylamino)pentanoic acid (PubChem CID 103725386) has the molecular formula C12H20F5NO3 and a molecular weight of 321.29 g/mol. Its IUPAC name is 2-methyl-5-(2,2,3,3,3-pentafluoropropoxy)-2-(propan-2-ylamino)pentanoic acid.

Molecular Properties

Compound Name2-methyl-5-(2,2,3,3,3-pentafluoropropoxy)-2-(propan-2-ylamino)pentanoic acid
PubChem CID103725386
Molecular FormulaC12H20F5NO3
Molecular Weight321.29 g/mol
Exact Mass321.14
IUPAC Name2-methyl-5-(2,2,3,3,3-pentafluoropropoxy)-2-(propan-2-ylamino)pentanoic acid
SMILESCC(C)NC(C)(CCCOCC(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C12H20F5NO3/c1-8(2)18-10(3,9(19)20)5-4-6-21-7-11(13,14)12(15,16)17/h8,18H,4-7H2,1-3H3,(H,19,20)
InChIKeyMSLUZXNIKTXTEH-UHFFFAOYSA-N
XLogP2.82
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(2,2,3,3,3-pentafluoropropoxy)-2-(propan-2-ylamino)pentanoic acid?
The IUPAC name of 2-methyl-5-(2,2,3,3,3-pentafluoropropoxy)-2-(propan-2-ylamino)pentanoic acid (CID 103725386) is 2-methyl-5-(2,2,3,3,3-pentafluoropropoxy)-2-(propan-2-ylamino)pentanoic acid.
What is the SMILES notation for 2-methyl-5-(2,2,3,3,3-pentafluoropropoxy)-2-(propan-2-ylamino)pentanoic acid?
The canonical SMILES for 2-methyl-5-(2,2,3,3,3-pentafluoropropoxy)-2-(propan-2-ylamino)pentanoic acid is CC(C)NC(C)(CCCOCC(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-5-(2,2,3,3,3-pentafluoropropoxy)-2-(propan-2-ylamino)pentanoic acid?
The InChIKey is MSLUZXNIKTXTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F5NO3/c1-8(2)18-10(3,9(19)20)5-4-6-21-7-11(13,14)12(15,16)17/h8,18H,4-7H2,1-3H3,(H,19,20).
What are the key properties of 2-methyl-5-(2,2,3,3,3-pentafluoropropoxy)-2-(propan-2-ylamino)pentanoic acid?
2-methyl-5-(2,2,3,3,3-pentafluoropropoxy)-2-(propan-2-ylamino)pentanoic acid has a molecular weight of 321.29 g/mol, XLogP of 2.82, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2,2,3,3,3-pentafluoropropoxy)-2-(propan-2-ylamino)pentanoic acid is sourced from PubChem (CID 103725386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).