4-(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide

C19H13F6NO2 — CID 90575873

IUPAC4-(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide
SMILESO=C(NCC#CCOc1cccc(C(F)(F)F)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H13F6NO2/c20-18(21,22)14-8-6-13(7-9-14)17(27)26-10-1-2-11-28-16-5-3-4-15(12-16)19(23,24)25/h3-9,12H,10-11H2,(H,26,27)
InChIKeyWIMSWSDXDBHKOG-UHFFFAOYSA-N
MW401.31 g/mol
LogP4.54
Rot. Bonds4

About 4-(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide

4-(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide (PubChem CID 90575873) has the molecular formula C19H13F6NO2 and a molecular weight of 401.31 g/mol. Its IUPAC name is 4-(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide.

Molecular Properties

Compound Name4-(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide
PubChem CID90575873
Molecular FormulaC19H13F6NO2
Molecular Weight401.31 g/mol
Exact Mass401.09
IUPAC Name4-(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide
SMILESO=C(NCC#CCOc1cccc(C(F)(F)F)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H13F6NO2/c20-18(21,22)14-8-6-13(7-9-14)17(27)26-10-1-2-11-28-16-5-3-4-15(12-16)19(23,24)25/h3-9,12H,10-11H2,(H,26,27)
InChIKeyWIMSWSDXDBHKOG-UHFFFAOYSA-N
XLogP4.54
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.31
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,5-bis(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide
CID 121131554
N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1,3-benzothiazole-6-carboxamide
CID 90575791
N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]propanamide
CID 90575804
4-piperidin-1-ylsulfonyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide
CID 90575908
2-phenoxy-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]acetamide
CID 90575880
2-naphthalen-1-yl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]acetamide
CID 90575902
N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1H-indole-3-carboxamide
CID 90575932
1-(2-fluorophenyl)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea
CID 90576010
N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 90576082
1-benzhydryl-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea
CID 121131563
4-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzamide
CID 30349954
1-(3-chlorophenyl)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea
CID 90575976

Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide?
The IUPAC name of 4-(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide (CID 90575873) is 4-(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide.
What is the SMILES notation for 4-(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide?
The canonical SMILES for 4-(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide is O=C(NCC#CCOc1cccc(C(F)(F)F)c1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide?
The InChIKey is WIMSWSDXDBHKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F6NO2/c20-18(21,22)14-8-6-13(7-9-14)17(27)26-10-1-2-11-28-16-5-3-4-15(12-16)19(23,24)25/h3-9,12H,10-11H2,(H,26,27).
What are the key properties of 4-(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide?
4-(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide has a molecular weight of 401.31 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide is sourced from PubChem (CID 90575873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).