5,5,5-trifluoro-N-(4-methoxyphenyl)pent-3-yn-2-imine

C12H10F3NO — CID 90221391

IUPAC5,5,5-trifluoro-N-(4-methoxyphenyl)pent-3-yn-2-imine
SMILESCOc1ccc(/N=C(\C)C#CC(F)(F)F)cc1
InChIInChI=1S/C12H10F3NO/c1-9(7-8-12(13,14)15)16-10-3-5-11(17-2)6-4-10/h3-6H,1-2H3/b16-9+
InChIKeyDUXCERUPTNDJSF-CXUHLZMHSA-N
MW241.21 g/mol
LogP3.35
Rot. Bonds2

About 5,5,5-trifluoro-N-(4-methoxyphenyl)pent-3-yn-2-imine

5,5,5-trifluoro-N-(4-methoxyphenyl)pent-3-yn-2-imine (PubChem CID 90221391) has the molecular formula C12H10F3NO and a molecular weight of 241.21 g/mol. Its IUPAC name is 5,5,5-trifluoro-N-(4-methoxyphenyl)pent-3-yn-2-imine.

Molecular Properties

Compound Name5,5,5-trifluoro-N-(4-methoxyphenyl)pent-3-yn-2-imine
PubChem CID90221391
Molecular FormulaC12H10F3NO
Molecular Weight241.21 g/mol
Exact Mass241.07
IUPAC Name5,5,5-trifluoro-N-(4-methoxyphenyl)pent-3-yn-2-imine
SMILESCOc1ccc(/N=C(\C)C#CC(F)(F)F)cc1
InChIInChI=1S/C12H10F3NO/c1-9(7-8-12(13,14)15)16-10-3-5-11(17-2)6-4-10/h3-6H,1-2H3/b16-9+
InChIKeyDUXCERUPTNDJSF-CXUHLZMHSA-N
XLogP3.35
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluoro-N-(4-methoxyphenyl)propan-2-imine
CID 14116536
2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidoyl cyanide
CID 102573910
1,1,1-trifluoro-N-(4-methoxyphenyl)hexan-2-imine
CID 102053586
2-bromo-2,2-difluoro-N-(4-methoxyphenyl)ethanimidoyl chloride
CID 86064407
N-(4-methoxyphenyl)butan-2-imine
CID 15683591
2-(4-methoxyphenyl)guanidine;hydrochloride
CID 22594132
1-[tert-butyl(dimethyl)silyl]-2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimine
CID 10543533
N-(4-fluorophenyl)-1-(4-methoxyphenyl)ethanimine
CID 139246217
2,2,2-trifluoro-N-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]ethanimine
CID 53483171
(E)-N-(4-methoxyphenyl)pent-3-en-2-imine
CID 134838595
(Z)-N-methoxy-4-(4-methoxyphenyl)but-3-yn-2-imine
CID 121324132
1-(2-fluorophenyl)-N-(4-methoxyphenyl)ethanimine
CID 11299513

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-N-(4-methoxyphenyl)pent-3-yn-2-imine?
The IUPAC name of 5,5,5-trifluoro-N-(4-methoxyphenyl)pent-3-yn-2-imine (CID 90221391) is 5,5,5-trifluoro-N-(4-methoxyphenyl)pent-3-yn-2-imine.
What is the SMILES notation for 5,5,5-trifluoro-N-(4-methoxyphenyl)pent-3-yn-2-imine?
The canonical SMILES for 5,5,5-trifluoro-N-(4-methoxyphenyl)pent-3-yn-2-imine is COc1ccc(/N=C(\C)C#CC(F)(F)F)cc1.
What is the InChIKey of 5,5,5-trifluoro-N-(4-methoxyphenyl)pent-3-yn-2-imine?
The InChIKey is DUXCERUPTNDJSF-CXUHLZMHSA-N. The full InChI is InChI=1S/C12H10F3NO/c1-9(7-8-12(13,14)15)16-10-3-5-11(17-2)6-4-10/h3-6H,1-2H3/b16-9+.
What are the key properties of 5,5,5-trifluoro-N-(4-methoxyphenyl)pent-3-yn-2-imine?
5,5,5-trifluoro-N-(4-methoxyphenyl)pent-3-yn-2-imine has a molecular weight of 241.21 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-N-(4-methoxyphenyl)pent-3-yn-2-imine is sourced from PubChem (CID 90221391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).