5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]pentanoic acid

C18H21F6NO4 — CID 10296234

IUPAC5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]pentanoic acid
SMILESCC(C)C(=O)N(CCCCC(=O)O)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C18H21F6NO4/c1-11(2)15(28)25(10-4-3-5-14(26)27)13-8-6-12(7-9-13)16(29,17(19,20)21)18(22,23)24/h6-9,11,29H,3-5,10H2,1-2H3,(H,26,27)
InChIKeyNDNKXURNKBOZAI-UHFFFAOYSA-N
MW429.36 g/mol
LogP4.24
Rot. Bonds8

About 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]pentanoic acid

5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]pentanoic acid (PubChem CID 10296234) has the molecular formula C18H21F6NO4 and a molecular weight of 429.36 g/mol. Its IUPAC name is 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]pentanoic acid.

Molecular Properties

Compound Name5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]pentanoic acid
PubChem CID10296234
Molecular FormulaC18H21F6NO4
Molecular Weight429.36 g/mol
Exact Mass429.14
IUPAC Name5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]pentanoic acid
SMILESCC(C)C(=O)N(CCCCC(=O)O)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C18H21F6NO4/c1-11(2)15(28)25(10-4-3-5-14(26)27)13-8-6-12(7-9-13)16(29,17(19,20)21)18(22,23)24/h6-9,11,29H,3-5,10H2,1-2H3,(H,26,27)
InChIKeyNDNKXURNKBOZAI-UHFFFAOYSA-N
XLogP4.24
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.36
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]pentanoic acid?
The IUPAC name of 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]pentanoic acid (CID 10296234) is 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]pentanoic acid.
What is the SMILES notation for 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]pentanoic acid?
The canonical SMILES for 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]pentanoic acid is CC(C)C(=O)N(CCCCC(=O)O)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]pentanoic acid?
The InChIKey is NDNKXURNKBOZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F6NO4/c1-11(2)15(28)25(10-4-3-5-14(26)27)13-8-6-12(7-9-13)16(29,17(19,20)21)18(22,23)24/h6-9,11,29H,3-5,10H2,1-2H3,(H,26,27).
What are the key properties of 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]pentanoic acid?
5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]pentanoic acid has a molecular weight of 429.36 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]pentanoic acid is sourced from PubChem (CID 10296234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).