4-[2-(4-ethylphenyl)ethynyl]-3-(trifluoromethyl)benzenecarboximidamide

C18H15F3N2 — CID 131981605

IUPAC4-[2-(4-ethylphenyl)ethynyl]-3-(trifluoromethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C#Cc2ccc(CC)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C18H15F3N2/c1-2-12-3-5-13(6-4-12)7-8-14-9-10-15(17(22)23)11-16(14)18(19,20)21/h3-6,9-11H,2H2,1H3,(H3,22,23)
InChIKeyLTKCOVYXLNLLNS-UHFFFAOYSA-N
MW316.33 g/mol
LogP3.95
Rot. Bonds2

About 4-[2-(4-ethylphenyl)ethynyl]-3-(trifluoromethyl)benzenecarboximidamide

4-[2-(4-ethylphenyl)ethynyl]-3-(trifluoromethyl)benzenecarboximidamide (PubChem CID 131981605) has the molecular formula C18H15F3N2 and a molecular weight of 316.33 g/mol. Its IUPAC name is 4-[2-(4-ethylphenyl)ethynyl]-3-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound Name4-[2-(4-ethylphenyl)ethynyl]-3-(trifluoromethyl)benzenecarboximidamide
PubChem CID131981605
Molecular FormulaC18H15F3N2
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC Name4-[2-(4-ethylphenyl)ethynyl]-3-(trifluoromethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C#Cc2ccc(CC)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C18H15F3N2/c1-2-12-3-5-13(6-4-12)7-8-14-9-10-15(17(22)23)11-16(14)18(19,20)21/h3-6,9-11H,2H2,1H3,(H3,22,23)
InChIKeyLTKCOVYXLNLLNS-UHFFFAOYSA-N
XLogP3.95
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-(trifluoromethyl)benzenecarboximidamide
CID 130743439
4-ethylbenzenecarboximidamide;hydrochloride
CID 15564107
4-(2-ethoxyethoxy)-3-(trifluoromethyl)benzenecarboximidamide
CID 115468119
4-(2,2,2-trifluoroethoxymethoxy)-3-(trifluoromethyl)benzenecarboximidamide
CID 106705056
4-[2-(2-methoxyethoxy)ethoxy]-3-(trifluoromethyl)benzenecarboximidamide
CID 115468146
4-(4-ethylphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile
CID 91878548
4-[5-(4-ethylphenyl)furan-2-yl]benzenecarboximidamide
CID 127026325
1-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-4-fluoro-2-methylbenzene
CID 102146472
1-[2-[4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-methylbenzene
CID 22112182
4-[(4-ethyl-N-methylanilino)methyl]-3-methylbenzenecarboximidamide
CID 114483508
1-[2-[4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-2,3-difluoro-4-methylbenzene
CID 22112244
ethylbenzene;ethyl carbamimidothioate
CID 142078509

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-ethylphenyl)ethynyl]-3-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of 4-[2-(4-ethylphenyl)ethynyl]-3-(trifluoromethyl)benzenecarboximidamide (CID 131981605) is 4-[2-(4-ethylphenyl)ethynyl]-3-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for 4-[2-(4-ethylphenyl)ethynyl]-3-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for 4-[2-(4-ethylphenyl)ethynyl]-3-(trifluoromethyl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(C#Cc2ccc(CC)cc2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[2-(4-ethylphenyl)ethynyl]-3-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is LTKCOVYXLNLLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2/c1-2-12-3-5-13(6-4-12)7-8-14-9-10-15(17(22)23)11-16(14)18(19,20)21/h3-6,9-11H,2H2,1H3,(H3,22,23).
What are the key properties of 4-[2-(4-ethylphenyl)ethynyl]-3-(trifluoromethyl)benzenecarboximidamide?
4-[2-(4-ethylphenyl)ethynyl]-3-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 316.33 g/mol, XLogP of 3.95, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-ethylphenyl)ethynyl]-3-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 131981605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).