N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-3-methylbut-2-enamide

C18H15F6NO2 — CID 10318275

IUPACN-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12
InChIInChI=1S/C18H15F6NO2/c1-10(2)9-14(26)25-15-12-6-4-3-5-11(12)7-8-13(15)16(27,17(19,20)21)18(22,23)24/h3-9,27H,1-2H3,(H,25,26)
InChIKeyZJEWUZAKMLXIOP-UHFFFAOYSA-N
MW391.31 g/mol
LogP5.06
Rot. Bonds3

About N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-3-methylbut-2-enamide

N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-3-methylbut-2-enamide (PubChem CID 10318275) has the molecular formula C18H15F6NO2 and a molecular weight of 391.31 g/mol. Its IUPAC name is N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-3-methylbut-2-enamide
PubChem CID10318275
Molecular FormulaC18H15F6NO2
Molecular Weight391.31 g/mol
Exact Mass391.10
IUPAC NameN-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12
InChIInChI=1S/C18H15F6NO2/c1-10(2)9-14(26)25-15-12-6-4-3-5-11(12)7-8-13(15)16(27,17(19,20)21)18(22,23)24/h3-9,27H,1-2H3,(H,25,26)
InChIKeyZJEWUZAKMLXIOP-UHFFFAOYSA-N
XLogP5.06
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.31
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(1-Aminonaphthalen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 772871
A-151892
CID 4397986
N-[5-Hydroxy-2-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethyl-ethyl)-naphthalen-1-yl]-acetamide
CID 10021851
N-[2-(2,2,2-Trifluoro-1-hydroxy-1-trifluoromethyl-ethyl)-naphthalen-1-yl]-butyramide
CID 10022595
Cyclobutanecarboxylic acid [2-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethyl-ethyl)-naphthalen-1-yl]-amide
CID 10045948
N-[2-(2,2,2-Trifluoro-1-hydroxy-1-trifluoromethyl-ethyl)-naphthalen-1-yl]-3-trifluoromethyl-benzamide
CID 10073922
Cyclopentanecarboxylic acid [2-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethyl-ethyl)-naphthalen-1-yl]-amide
CID 10092671
2-Methoxy-N-[2-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethyl-ethyl)-naphthalen-1-yl]-acetamide
CID 10249251
N-[2-(2,2,2-Trifluoro-1-hydroxy-1-trifluoromethyl-ethyl)-naphthalen-1-yl]-benzamide
CID 10341635
4-Methyl-N-[2-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethyl-ethyl)-naphthalen-1-yl]-benzamide
CID 10342450
Cyclopropanecarboxylic acid [2-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethyl-ethyl)-naphthalen-1-yl]-amide
CID 10362210
3-Methyl-N-[2-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethyl-ethyl)-naphthalen-1-yl]-benzamide
CID 10365187

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-3-methylbut-2-enamide?
The IUPAC name of N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-3-methylbut-2-enamide (CID 10318275) is N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-3-methylbut-2-enamide.
What is the SMILES notation for N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-3-methylbut-2-enamide?
The canonical SMILES for N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-3-methylbut-2-enamide is CC(C)=CC(=O)Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12.
What is the InChIKey of N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-3-methylbut-2-enamide?
The InChIKey is ZJEWUZAKMLXIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F6NO2/c1-10(2)9-14(26)25-15-12-6-4-3-5-11(12)7-8-13(15)16(27,17(19,20)21)18(22,23)24/h3-9,27H,1-2H3,(H,25,26).
What are the key properties of N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-3-methylbut-2-enamide?
N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-3-methylbut-2-enamide has a molecular weight of 391.31 g/mol, XLogP of 5.06, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-3-methylbut-2-enamide is sourced from PubChem (CID 10318275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).