N-(4-cyanobutyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methylpropanamide

C18H20F6N2O2 — CID 11711262

IUPACN-(4-cyanobutyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)N(CCCCC#N)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C18H20F6N2O2/c1-12(2)15(27)26(11-5-3-4-10-25)14-8-6-13(7-9-14)16(28,17(19,20)21)18(22,23)24/h6-9,12,28H,3-5,11H2,1-2H3
InChIKeyOREZBGBKIZUJOU-UHFFFAOYSA-N
MW410.36 g/mol
LogP4.68
Rot. Bonds7

About N-(4-cyanobutyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methylpropanamide

N-(4-cyanobutyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methylpropanamide (PubChem CID 11711262) has the molecular formula C18H20F6N2O2 and a molecular weight of 410.36 g/mol. Its IUPAC name is N-(4-cyanobutyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-(4-cyanobutyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methylpropanamide
PubChem CID11711262
Molecular FormulaC18H20F6N2O2
Molecular Weight410.36 g/mol
Exact Mass410.14
IUPAC NameN-(4-cyanobutyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)N(CCCCC#N)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C18H20F6N2O2/c1-12(2)15(27)26(11-5-3-4-10-25)14-8-6-13(7-9-14)16(28,17(19,20)21)18(22,23)24/h6-9,12,28H,3-5,11H2,1-2H3
InChIKeyOREZBGBKIZUJOU-UHFFFAOYSA-N
XLogP4.68
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.36
LogP ≤ 54.68
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-cyanobutyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methylpropanamide?
The IUPAC name of N-(4-cyanobutyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methylpropanamide (CID 11711262) is N-(4-cyanobutyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methylpropanamide.
What is the SMILES notation for N-(4-cyanobutyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methylpropanamide?
The canonical SMILES for N-(4-cyanobutyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methylpropanamide is CC(C)C(=O)N(CCCCC#N)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of N-(4-cyanobutyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methylpropanamide?
The InChIKey is OREZBGBKIZUJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F6N2O2/c1-12(2)15(27)26(11-5-3-4-10-25)14-8-6-13(7-9-14)16(28,17(19,20)21)18(22,23)24/h6-9,12,28H,3-5,11H2,1-2H3.
What are the key properties of N-(4-cyanobutyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methylpropanamide?
N-(4-cyanobutyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methylpropanamide has a molecular weight of 410.36 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanobutyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methylpropanamide is sourced from PubChem (CID 11711262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).