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

C14H14F3NO2 — CID 90575804

IUPACN-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]propanamide
SMILESCCC(=O)NCC#CCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H14F3NO2/c1-2-13(19)18-8-3-4-9-20-12-7-5-6-11(10-12)14(15,16)17/h5-7,10H,2,8-9H2,1H3,(H,18,19)
InChIKeyHMZYWMQIKDJGMR-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.61
Rot. Bonds4

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

N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]propanamide (PubChem CID 90575804) has the molecular formula C14H14F3NO2 and a molecular weight of 285.27 g/mol. Its IUPAC name is N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]propanamide.

Molecular Properties

Compound NameN-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]propanamide
PubChem CID90575804
Molecular FormulaC14H14F3NO2
Molecular Weight285.27 g/mol
Exact Mass285.10
IUPAC NameN-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]propanamide
SMILESCCC(=O)NCC#CCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H14F3NO2/c1-2-13(19)18-8-3-4-9-20-12-7-5-6-11(10-12)14(15,16)17/h5-7,10H,2,8-9H2,1H3,(H,18,19)
InChIKeyHMZYWMQIKDJGMR-UHFFFAOYSA-N
XLogP2.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.61
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

2-phenoxy-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]acetamide
CID 90575880
4-(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide
CID 90575873
2-naphthalen-1-yl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]acetamide
CID 90575902
3,5-bis(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide
CID 121131554
1-benzhydryl-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea
CID 121131563
1-(2-fluorophenyl)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea
CID 90576010
N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]propane-2-sulfonamide
CID 90576057
1-[(4-methoxyphenyl)methyl]-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea
CID 90575999
1-(3-chlorophenyl)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea
CID 90575976
N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 90576082
N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1H-indole-3-carboxamide
CID 90575932
N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1,3-benzothiazole-6-carboxamide
CID 90575791

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]propanamide?
The IUPAC name of N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]propanamide (CID 90575804) is N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]propanamide.
What is the SMILES notation for N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]propanamide?
The canonical SMILES for N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]propanamide is CCC(=O)NCC#CCOc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]propanamide?
The InChIKey is HMZYWMQIKDJGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO2/c1-2-13(19)18-8-3-4-9-20-12-7-5-6-11(10-12)14(15,16)17/h5-7,10H,2,8-9H2,1H3,(H,18,19).
What are the key properties of N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]propanamide?
N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]propanamide has a molecular weight of 285.27 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]propanamide is sourced from PubChem (CID 90575804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).