4,4-bis(fluoromethyl)-7-[4-(trifluoromethyl)phenoxy]hept-2-ynamide

C16H16F5NO2 — CID 91156265

IUPAC4,4-bis(fluoromethyl)-7-[4-(trifluoromethyl)phenoxy]hept-2-ynamide
SMILESNC(=O)C#CC(CF)(CF)CCCOc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H16F5NO2/c17-10-15(11-18,8-6-14(22)23)7-1-9-24-13-4-2-12(3-5-13)16(19,20)21/h2-5H,1,7,9-11H2,(H2,22,23)
InChIKeyOBUPUFWNWIIUMX-UHFFFAOYSA-N
MW349.30 g/mol
LogP3.28
Rot. Bonds7

About 4,4-bis(fluoromethyl)-7-[4-(trifluoromethyl)phenoxy]hept-2-ynamide

4,4-bis(fluoromethyl)-7-[4-(trifluoromethyl)phenoxy]hept-2-ynamide (PubChem CID 91156265) has the molecular formula C16H16F5NO2 and a molecular weight of 349.30 g/mol. Its IUPAC name is 4,4-bis(fluoromethyl)-7-[4-(trifluoromethyl)phenoxy]hept-2-ynamide.

Molecular Properties

Compound Name4,4-bis(fluoromethyl)-7-[4-(trifluoromethyl)phenoxy]hept-2-ynamide
PubChem CID91156265
Molecular FormulaC16H16F5NO2
Molecular Weight349.30 g/mol
Exact Mass349.11
IUPAC Name4,4-bis(fluoromethyl)-7-[4-(trifluoromethyl)phenoxy]hept-2-ynamide
SMILESNC(=O)C#CC(CF)(CF)CCCOc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H16F5NO2/c17-10-15(11-18,8-6-14(22)23)7-1-9-24-13-4-2-12(3-5-13)16(19,20)21/h2-5H,1,7,9-11H2,(H2,22,23)
InChIKeyOBUPUFWNWIIUMX-UHFFFAOYSA-N
XLogP3.28
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.30
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentanoic acid
CID 65254753
5-[4-(trifluoromethyl)phenoxy]pentanimidamide
CID 54966069
5-[4-(trifluoromethyl)phenoxy]pentanethioamide
CID 54966496
1-butoxy-4-(trifluoromethyl)benzene
CID 16731800
4-(4,4,4-trifluorobutoxy)benzamide
CID 169016567
1-(3-iodopropoxy)-4-(trifluoromethyl)benzene
CID 148798788
1-butoxy-4-(trifluoromethyl)benzene;ethane
CID 144593328
2-methyl-4-[4-(trifluoromethyl)phenoxy]butan-2-ol
CID 79361565
1-phenyl-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 60624077
2-(2-ethoxyethoxy)ethyl 2-[4-(trifluoromethyl)phenoxy]acetate
CID 166194032
2-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]acetamide
CID 8510054
[2-[3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl] N-methylcarbamate
CID 50923786

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(fluoromethyl)-7-[4-(trifluoromethyl)phenoxy]hept-2-ynamide?
The IUPAC name of 4,4-bis(fluoromethyl)-7-[4-(trifluoromethyl)phenoxy]hept-2-ynamide (CID 91156265) is 4,4-bis(fluoromethyl)-7-[4-(trifluoromethyl)phenoxy]hept-2-ynamide.
What is the SMILES notation for 4,4-bis(fluoromethyl)-7-[4-(trifluoromethyl)phenoxy]hept-2-ynamide?
The canonical SMILES for 4,4-bis(fluoromethyl)-7-[4-(trifluoromethyl)phenoxy]hept-2-ynamide is NC(=O)C#CC(CF)(CF)CCCOc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4,4-bis(fluoromethyl)-7-[4-(trifluoromethyl)phenoxy]hept-2-ynamide?
The InChIKey is OBUPUFWNWIIUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F5NO2/c17-10-15(11-18,8-6-14(22)23)7-1-9-24-13-4-2-12(3-5-13)16(19,20)21/h2-5H,1,7,9-11H2,(H2,22,23).
What are the key properties of 4,4-bis(fluoromethyl)-7-[4-(trifluoromethyl)phenoxy]hept-2-ynamide?
4,4-bis(fluoromethyl)-7-[4-(trifluoromethyl)phenoxy]hept-2-ynamide has a molecular weight of 349.30 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(fluoromethyl)-7-[4-(trifluoromethyl)phenoxy]hept-2-ynamide is sourced from PubChem (CID 91156265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).