N-[1-(1,3-benzodioxol-5-yl)butan-2-yl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide

C16H16F7NO3 — CID 622662

IUPACN-[1-(1,3-benzodioxol-5-yl)butan-2-yl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide
SMILESCCC(Cc1ccc2c(c1)OCO2)N(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H16F7NO3/c1-3-10(6-9-4-5-11-12(7-9)27-8-26-11)24(2)13(25)14(17,18)15(19,20)16(21,22)23/h4-5,7,10H,3,6,8H2,1-2H3
InChIKeyUYLXQHQNBRJTRQ-UHFFFAOYSA-N
MW403.29 g/mol
LogP4.03
Rot. Bonds6

About N-[1-(1,3-benzodioxol-5-yl)butan-2-yl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide

N-[1-(1,3-benzodioxol-5-yl)butan-2-yl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide (PubChem CID 622662) has the molecular formula C16H16F7NO3 and a molecular weight of 403.29 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)butan-2-yl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)butan-2-yl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide
PubChem CID622662
Molecular FormulaC16H16F7NO3
Molecular Weight403.29 g/mol
Exact Mass403.10
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)butan-2-yl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide
SMILESCCC(Cc1ccc2c(c1)OCO2)N(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H16F7NO3/c1-3-10(6-9-4-5-11-12(7-9)27-8-26-11)24(2)13(25)14(17,18)15(19,20)16(21,22)23/h4-5,7,10H,3,6,8H2,1-2H3
InChIKeyUYLXQHQNBRJTRQ-UHFFFAOYSA-N
XLogP4.03
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.29
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N,2,2-trimethylpropanamide
CID 166468601
[[(2R)-1-(1,3-benzodioxol-5-yl)butan-2-yl]-methylamino]-tert-butyl-oxidosulfanium
CID 175845546
N-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,4,4,4-heptafluorobutanamide
CID 5086006
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoro-N-methylacetamide
CID 62492139
2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylbutanamide
CID 170289986
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethyl-2,2,3,3,3-pentafluoropropanamide
CID 91719502
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-3-hydroxy-N-methylpropanamide
CID 166468308
1-(1,3-benzodioxol-5-yl)-N,N-dimethylpropan-2-amine
CID 551630
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2,2,3,3-tetrafluoropropanamide
CID 103732398
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
(2S)-1-(1,3-benzodioxol-5-yl)butan-2-amine
CID 54579998
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-3-methoxy-N,3-dimethylbutanamide
CID 167310088

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)butan-2-yl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)butan-2-yl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide (CID 622662) is N-[1-(1,3-benzodioxol-5-yl)butan-2-yl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)butan-2-yl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)butan-2-yl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide is CCC(Cc1ccc2c(c1)OCO2)N(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)butan-2-yl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide?
The InChIKey is UYLXQHQNBRJTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F7NO3/c1-3-10(6-9-4-5-11-12(7-9)27-8-26-11)24(2)13(25)14(17,18)15(19,20)16(21,22)23/h4-5,7,10H,3,6,8H2,1-2H3.
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)butan-2-yl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide?
N-[1-(1,3-benzodioxol-5-yl)butan-2-yl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide has a molecular weight of 403.29 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)butan-2-yl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide is sourced from PubChem (CID 622662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).