ethane;N-(4-hydroxybenzenecarboximidoyl)-N-(3,3,3-trifluoropropyl)acetamide;methanol

C15H23F3N2O3 — CID 178148393

IUPACethane;N-(4-hydroxybenzenecarboximidoyl)-N-(3,3,3-trifluoropropyl)acetamide;methanol
SMILESCC.CO.[H]/N=C(/c1ccc(O)cc1)N(CCC(F)(F)F)C(C)=O
InChIInChI=1S/C12H13F3N2O2.C2H6.CH4O/c1-8(18)17(7-6-12(13,14)15)11(16)9-2-4-10(19)5-3-9;2*1-2/h2-5,16,19H,6-7H2,1H3;1-2H3;2H,1H3/b16-11-;;
InChIKeyGNAAVDZBUNROAI-BAJNHPLUSA-N
MW336.35 g/mol
LogP3.15
Rot. Bonds3

About ethane;N-(4-hydroxybenzenecarboximidoyl)-N-(3,3,3-trifluoropropyl)acetamide;methanol

ethane;N-(4-hydroxybenzenecarboximidoyl)-N-(3,3,3-trifluoropropyl)acetamide;methanol (PubChem CID 178148393) has the molecular formula C15H23F3N2O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is ethane;N-(4-hydroxybenzenecarboximidoyl)-N-(3,3,3-trifluoropropyl)acetamide;methanol.

Molecular Properties

Compound Nameethane;N-(4-hydroxybenzenecarboximidoyl)-N-(3,3,3-trifluoropropyl)acetamide;methanol
PubChem CID178148393
Molecular FormulaC15H23F3N2O3
Molecular Weight336.35 g/mol
Exact Mass336.17
IUPAC Nameethane;N-(4-hydroxybenzenecarboximidoyl)-N-(3,3,3-trifluoropropyl)acetamide;methanol
SMILESCC.CO.[H]/N=C(/c1ccc(O)cc1)N(CCC(F)(F)F)C(C)=O
InChIInChI=1S/C12H13F3N2O2.C2H6.CH4O/c1-8(18)17(7-6-12(13,14)15)11(16)9-2-4-10(19)5-3-9;2*1-2/h2-5,16,19H,6-7H2,1H3;1-2H3;2H,1H3/b16-11-;;
InChIKeyGNAAVDZBUNROAI-BAJNHPLUSA-N
XLogP3.15
TPSA84.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Acetamide, 2,2,2-trifluoro-N-[(4-hydroxyphenyl)methyl]-
CID 57656322
N-[3-(5-carbamimidoyl-2-hydroxyphenyl)propyl]-2,2,2-trifluoroacetamide
CID 136473437
2-Fluoro-4-(pyrrolidine-1-carboximidoyl)phenol
CID 136609885
N-[3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-2,2,2-trifluoroacetamide
CID 173219371
Sodium 1-(4-hydroxybenzenecarboximidoyl)-3-[2-(4-hydroxy-4-methylcyclohexen-1-yl)-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea
CID 178148927
1-[2-(4-Hydroxyphenyl)-4,5-dihydroimidazol-1-yl]ethanone
CID 139215385
3,3,3-trifluoro-N-[(4-hydroxyphenyl)methyl]-N-methylpropanamide
CID 54893745
2,2,2-trifluoro-N-[(4-hydroxyphenyl)methyl]-N-methylacetamide
CID 62490973
4,4,4-trifluoro-N-[(4-hydroxyphenyl)methyl]-N-methylbutanamide
CID 65710145
2,2-difluoro-N-[(4-hydroxyphenyl)methyl]-N-methylacetamide
CID 103515193
2,2,3,3,3-pentafluoro-N-[(4-hydroxyphenyl)methyl]-N-methylpropanamide
CID 108094586
2,2,3,3-tetrafluoro-N-[(4-hydroxyphenyl)methyl]-N-methylpropanamide
CID 113257758

Frequently Asked Questions

What is the IUPAC name of ethane;N-(4-hydroxybenzenecarboximidoyl)-N-(3,3,3-trifluoropropyl)acetamide;methanol?
The IUPAC name of ethane;N-(4-hydroxybenzenecarboximidoyl)-N-(3,3,3-trifluoropropyl)acetamide;methanol (CID 178148393) is ethane;N-(4-hydroxybenzenecarboximidoyl)-N-(3,3,3-trifluoropropyl)acetamide;methanol.
What is the SMILES notation for ethane;N-(4-hydroxybenzenecarboximidoyl)-N-(3,3,3-trifluoropropyl)acetamide;methanol?
The canonical SMILES for ethane;N-(4-hydroxybenzenecarboximidoyl)-N-(3,3,3-trifluoropropyl)acetamide;methanol is CC.CO.[H]/N=C(/c1ccc(O)cc1)N(CCC(F)(F)F)C(C)=O.
What is the InChIKey of ethane;N-(4-hydroxybenzenecarboximidoyl)-N-(3,3,3-trifluoropropyl)acetamide;methanol?
The InChIKey is GNAAVDZBUNROAI-BAJNHPLUSA-N. The full InChI is InChI=1S/C12H13F3N2O2.C2H6.CH4O/c1-8(18)17(7-6-12(13,14)15)11(16)9-2-4-10(19)5-3-9;2*1-2/h2-5,16,19H,6-7H2,1H3;1-2H3;2H,1H3/b16-11-;;.
What are the key properties of ethane;N-(4-hydroxybenzenecarboximidoyl)-N-(3,3,3-trifluoropropyl)acetamide;methanol?
ethane;N-(4-hydroxybenzenecarboximidoyl)-N-(3,3,3-trifluoropropyl)acetamide;methanol has a molecular weight of 336.35 g/mol, XLogP of 3.15, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(4-hydroxybenzenecarboximidoyl)-N-(3,3,3-trifluoropropyl)acetamide;methanol is sourced from PubChem (CID 178148393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).