4-[3-(fluoromethyl)-4-methyl-N-prop-2-ynoylanilino]oxane-4-carboxamide

C17H19FN2O3 — CID 170769113

IUPAC4-[3-(fluoromethyl)-4-methyl-N-prop-2-ynoylanilino]oxane-4-carboxamide
SMILESC#CC(=O)N(c1ccc(C)c(CF)c1)C1(C(N)=O)CCOCC1
InChIInChI=1S/C17H19FN2O3/c1-3-15(21)20(14-5-4-12(2)13(10-14)11-18)17(16(19)22)6-8-23-9-7-17/h1,4-5,10H,6-9,11H2,2H3,(H2,19,22)
InChIKeyKFADLNWMXFMVJS-UHFFFAOYSA-N
MW318.35 g/mol
LogP1.47
Rot. Bonds4

About 4-[3-(fluoromethyl)-4-methyl-N-prop-2-ynoylanilino]oxane-4-carboxamide

4-[3-(fluoromethyl)-4-methyl-N-prop-2-ynoylanilino]oxane-4-carboxamide (PubChem CID 170769113) has the molecular formula C17H19FN2O3 and a molecular weight of 318.35 g/mol. Its IUPAC name is 4-[3-(fluoromethyl)-4-methyl-N-prop-2-ynoylanilino]oxane-4-carboxamide.

Molecular Properties

Compound Name4-[3-(fluoromethyl)-4-methyl-N-prop-2-ynoylanilino]oxane-4-carboxamide
PubChem CID170769113
Molecular FormulaC17H19FN2O3
Molecular Weight318.35 g/mol
Exact Mass318.14
IUPAC Name4-[3-(fluoromethyl)-4-methyl-N-prop-2-ynoylanilino]oxane-4-carboxamide
SMILESC#CC(=O)N(c1ccc(C)c(CF)c1)C1(C(N)=O)CCOCC1
InChIInChI=1S/C17H19FN2O3/c1-3-15(21)20(14-5-4-12(2)13(10-14)11-18)17(16(19)22)6-8-23-9-7-17/h1,4-5,10H,6-9,11H2,2H3,(H2,19,22)
InChIKeyKFADLNWMXFMVJS-UHFFFAOYSA-N
XLogP1.47
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-chloro-4-[(2-methylpropan-2-yl)oxy]-N-prop-2-ynoylanilino]oxane-4-carboxamide
CID 170769346
N-[(2,4-dimethoxyphenyl)methyl]-4-[3-(fluoromethyl)-4-methyl-N-[3-tri(propan-2-yl)silylprop-2-ynoyl]anilino]oxane-4-carboxamide
CID 175998047
N-[4-(4-phenylbutanoyl)oxan-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-7-yl)prop-2-ynamide
CID 166742228
1-[3-chloro-4-(cyclopropylsulfonylamino)-N-prop-2-ynoylanilino]cyclohexane-1-carboxamide
CID 170769313
4-[5-chloro-2-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]oxane-4-carboxylic acid
CID 171848811
3-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]oxane-3-carboxylic acid
CID 171848696
2-(fluoromethyl)-1,4-dimethylbenzene
CID 15724447
3-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N,4-dimethylbenzamide
CID 114946931
N-(4-cyanooxan-4-yl)-2-(2,5-dimethylphenyl)acetamide
CID 18710449
4-(N,4-dimethylanilino)oxane-4-carboxylic acid
CID 114992619
N-benzyl-4-(2,4-dimethoxy-N-prop-2-ynoylanilino)oxane-4-carboxamide
CID 166636363
4-(N,3-dimethylanilino)oxane-4-carboxylic acid
CID 114992618

Frequently Asked Questions

What is the IUPAC name of 4-[3-(fluoromethyl)-4-methyl-N-prop-2-ynoylanilino]oxane-4-carboxamide?
The IUPAC name of 4-[3-(fluoromethyl)-4-methyl-N-prop-2-ynoylanilino]oxane-4-carboxamide (CID 170769113) is 4-[3-(fluoromethyl)-4-methyl-N-prop-2-ynoylanilino]oxane-4-carboxamide.
What is the SMILES notation for 4-[3-(fluoromethyl)-4-methyl-N-prop-2-ynoylanilino]oxane-4-carboxamide?
The canonical SMILES for 4-[3-(fluoromethyl)-4-methyl-N-prop-2-ynoylanilino]oxane-4-carboxamide is C#CC(=O)N(c1ccc(C)c(CF)c1)C1(C(N)=O)CCOCC1.
What is the InChIKey of 4-[3-(fluoromethyl)-4-methyl-N-prop-2-ynoylanilino]oxane-4-carboxamide?
The InChIKey is KFADLNWMXFMVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O3/c1-3-15(21)20(14-5-4-12(2)13(10-14)11-18)17(16(19)22)6-8-23-9-7-17/h1,4-5,10H,6-9,11H2,2H3,(H2,19,22).
What are the key properties of 4-[3-(fluoromethyl)-4-methyl-N-prop-2-ynoylanilino]oxane-4-carboxamide?
4-[3-(fluoromethyl)-4-methyl-N-prop-2-ynoylanilino]oxane-4-carboxamide has a molecular weight of 318.35 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(fluoromethyl)-4-methyl-N-prop-2-ynoylanilino]oxane-4-carboxamide is sourced from PubChem (CID 170769113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).