N-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]hexanamide

C21H20F7NO2 — CID 130262004

IUPACN-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]hexanamide
SMILESCCCCCC(=O)Nc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2F)cc1
InChIInChI=1S/C21H20F7NO2/c1-2-3-4-5-18(30)29-15-9-6-13(7-10-15)16-11-8-14(12-17(16)22)19(31,20(23,24)25)21(26,27)28/h6-12,31H,2-5H2,1H3,(H,29,30)
InChIKeyATQDEGXITFOUNU-UHFFFAOYSA-N
MW451.38 g/mol
LogP6.32
Rot. Bonds7

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

N-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]hexanamide (PubChem CID 130262004) has the molecular formula C21H20F7NO2 and a molecular weight of 451.38 g/mol. Its IUPAC name is N-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]hexanamide.

Molecular Properties

Compound NameN-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]hexanamide
PubChem CID130262004
Molecular FormulaC21H20F7NO2
Molecular Weight451.38 g/mol
Exact Mass451.14
IUPAC NameN-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]hexanamide
SMILESCCCCCC(=O)Nc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2F)cc1
InChIInChI=1S/C21H20F7NO2/c1-2-3-4-5-18(30)29-15-9-6-13(7-10-15)16-11-8-14(12-17(16)22)19(31,20(23,24)25)21(26,27)28/h6-12,31H,2-5H2,1H3,(H,29,30)
InChIKeyATQDEGXITFOUNU-UHFFFAOYSA-N
XLogP6.32
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.38
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)phenyl)-4-(trifluoromethyl)benzamide
CID 17980288
N-(4-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)phenyl)acetamide
CID 2323445
N-[2-(2,2,2-Trifluoro-1-hydroxy-1-trifluoromethyl-ethyl)-naphthalen-1-yl]-butyramide
CID 10022595
Cyclopentanecarboxylic acid [2-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethyl-ethyl)-naphthalen-1-yl]-amide
CID 10092671
N-butyl-3-phenyl-N-[4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)phenyl]propionamide
CID 10114592
4-Methyl-pentanoic acid [2-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethyl-ethyl)-naphthalen-1-yl]-amide
CID 10476467
4-[(4-Propan-2-ylphenyl)carbamoyl]benzoic acid
CID 13632707
N-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]cyclohexanecarboxamide
CID 20704185
4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-methyl-N-phenylbenzamide
CID 20704188
N-[2'-Fluoro-4'-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl][1,1'biphenyl]-4-yl]-2-nitrobenzeneacetamide
CID 130248006
N-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]heptanamide
CID 130261792
Methyl 5-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]anilino]-5-oxopentanoate
CID 130261825

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]hexanamide?
The IUPAC name of N-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]hexanamide (CID 130262004) is N-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]hexanamide.
What is the SMILES notation for N-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]hexanamide?
The canonical SMILES for N-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]hexanamide is CCCCCC(=O)Nc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2F)cc1.
What is the InChIKey of N-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]hexanamide?
The InChIKey is ATQDEGXITFOUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F7NO2/c1-2-3-4-5-18(30)29-15-9-6-13(7-10-15)16-11-8-14(12-17(16)22)19(31,20(23,24)25)21(26,27)28/h6-12,31H,2-5H2,1H3,(H,29,30).
What are the key properties of N-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]hexanamide?
N-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]hexanamide has a molecular weight of 451.38 g/mol, XLogP of 6.32, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]hexanamide is sourced from PubChem (CID 130262004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).