N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-N-pentylfuran-3-carboxamide

C20H21F6NO3 — CID 143449696

IUPACN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-N-pentylfuran-3-carboxamide
SMILESCCCCCN(C(=O)c1ccoc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1C
InChIInChI=1S/C20H21F6NO3/c1-3-4-5-9-27(17(28)14-8-10-30-12-14)16-7-6-15(11-13(16)2)18(29,19(21,22)23)20(24,25)26/h6-8,10-12,29H,3-5,9H2,1-2H3
InChIKeyLZHJWUHOBCWADC-UHFFFAOYSA-N
MW437.38 g/mol
LogP5.74
Rot. Bonds7

About N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-N-pentylfuran-3-carboxamide

N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-N-pentylfuran-3-carboxamide (PubChem CID 143449696) has the molecular formula C20H21F6NO3 and a molecular weight of 437.38 g/mol. Its IUPAC name is N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-N-pentylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-N-pentylfuran-3-carboxamide
PubChem CID143449696
Molecular FormulaC20H21F6NO3
Molecular Weight437.38 g/mol
Exact Mass437.14
IUPAC NameN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-N-pentylfuran-3-carboxamide
SMILESCCCCCN(C(=O)c1ccoc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1C
InChIInChI=1S/C20H21F6NO3/c1-3-4-5-9-27(17(28)14-8-10-30-12-14)16-7-6-15(11-13(16)2)18(29,19(21,22)23)20(24,25)26/h6-8,10-12,29H,3-5,9H2,1-2H3
InChIKeyLZHJWUHOBCWADC-UHFFFAOYSA-N
XLogP5.74
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.38
LogP ≤ 55.74
H-Bond Donors ≤ 51
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 N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-N-pentylfuran-3-carboxamide?
The IUPAC name of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-N-pentylfuran-3-carboxamide (CID 143449696) is N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-N-pentylfuran-3-carboxamide.
What is the SMILES notation for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-N-pentylfuran-3-carboxamide?
The canonical SMILES for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-N-pentylfuran-3-carboxamide is CCCCCN(C(=O)c1ccoc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1C.
What is the InChIKey of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-N-pentylfuran-3-carboxamide?
The InChIKey is LZHJWUHOBCWADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F6NO3/c1-3-4-5-9-27(17(28)14-8-10-30-12-14)16-7-6-15(11-13(16)2)18(29,19(21,22)23)20(24,25)26/h6-8,10-12,29H,3-5,9H2,1-2H3.
What are the key properties of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-N-pentylfuran-3-carboxamide?
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-N-pentylfuran-3-carboxamide has a molecular weight of 437.38 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-N-pentylfuran-3-carboxamide is sourced from PubChem (CID 143449696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).