4-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]-N,N-dimethylbenzamide

C19H17F6NO2 — CID 161222669

IUPAC4-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(Oc2ccc(C(F)(F)C(F)(F)C(C)(F)F)cc2)cc1
InChIInChI=1S/C19H17F6NO2/c1-17(20,21)19(24,25)18(22,23)13-6-10-15(11-7-13)28-14-8-4-12(5-9-14)16(27)26(2)3/h4-11H,1-3H3
InChIKeyUXSMUZIEJJQYBQ-UHFFFAOYSA-N
MW405.34 g/mol
LogP5.56
Rot. Bonds6

About 4-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]-N,N-dimethylbenzamide

4-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]-N,N-dimethylbenzamide (PubChem CID 161222669) has the molecular formula C19H17F6NO2 and a molecular weight of 405.34 g/mol. Its IUPAC name is 4-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]-N,N-dimethylbenzamide
PubChem CID161222669
Molecular FormulaC19H17F6NO2
Molecular Weight405.34 g/mol
Exact Mass405.12
IUPAC Name4-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(Oc2ccc(C(F)(F)C(F)(F)C(C)(F)F)cc2)cc1
InChIInChI=1S/C19H17F6NO2/c1-17(20,21)19(24,25)18(22,23)13-6-10-15(11-7-13)28-14-8-4-12(5-9-14)16(27)26(2)3/h4-11H,1-3H3
InChIKeyUXSMUZIEJJQYBQ-UHFFFAOYSA-N
XLogP5.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.34
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]benzamide
CID 159342881
methyl 6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]pyridine-3-carboxylate
CID 147220326
N,N-dimethyl-4-[4-(1,1,1-trifluoropropan-2-yl)phenoxy]benzamide
CID 158611008
3-fluoro-4-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]benzamide
CID 158189564
ethyl 6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]pyridine-3-carboxylate
CID 161046198
4-[4-(1,1-difluoroethyl)phenoxy]-3-fluoro-N,N-dimethylbenzamide
CID 162134350
4-(4-tert-butylphenoxy)-3-fluoro-N,N-dimethylbenzamide
CID 146306005
4-(4-cyclopropylphenoxy)-N,N-dimethylbenzamide
CID 142415331
methyl 4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoate
CID 142415405
bis[4-(4-tert-butylphenoxy)phenyl]methanone
CID 130415299
1-[5-fluoro-6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]-3-pyridinyl]propan-1-one
CID 158413383
4-(4-butylphenoxy)-N,N-dimethylbenzamide
CID 146305996

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]-N,N-dimethylbenzamide?
The IUPAC name of 4-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]-N,N-dimethylbenzamide (CID 161222669) is 4-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(Oc2ccc(C(F)(F)C(F)(F)C(C)(F)F)cc2)cc1.
What is the InChIKey of 4-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]-N,N-dimethylbenzamide?
The InChIKey is UXSMUZIEJJQYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F6NO2/c1-17(20,21)19(24,25)18(22,23)13-6-10-15(11-7-13)28-14-8-4-12(5-9-14)16(27)26(2)3/h4-11H,1-3H3.
What are the key properties of 4-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]-N,N-dimethylbenzamide?
4-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]-N,N-dimethylbenzamide has a molecular weight of 405.34 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]-N,N-dimethylbenzamide is sourced from PubChem (CID 161222669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).