3-phenyl-N,N'-bis[2-(trifluoromethyl)phenyl]prop-2-ynimidamide

C23H14F6N2 — CID 20660787

IUPAC3-phenyl-N,N'-bis[2-(trifluoromethyl)phenyl]prop-2-ynimidamide
SMILESFC(F)(F)c1ccccc1/N=C(\C#Cc1ccccc1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C23H14F6N2/c24-22(25,26)17-10-4-6-12-19(17)30-21(15-14-16-8-2-1-3-9-16)31-20-13-7-5-11-18(20)23(27,28)29/h1-13H,(H,30,31)
InChIKeyRTAMWIKQRQMHOK-UHFFFAOYSA-N
MW432.37 g/mol
LogP6.92
Rot. Bonds2

About 3-phenyl-N,N'-bis[2-(trifluoromethyl)phenyl]prop-2-ynimidamide

3-phenyl-N,N'-bis[2-(trifluoromethyl)phenyl]prop-2-ynimidamide (PubChem CID 20660787) has the molecular formula C23H14F6N2 and a molecular weight of 432.37 g/mol. Its IUPAC name is 3-phenyl-N,N'-bis[2-(trifluoromethyl)phenyl]prop-2-ynimidamide.

Molecular Properties

Compound Name3-phenyl-N,N'-bis[2-(trifluoromethyl)phenyl]prop-2-ynimidamide
PubChem CID20660787
Molecular FormulaC23H14F6N2
Molecular Weight432.37 g/mol
Exact Mass432.11
IUPAC Name3-phenyl-N,N'-bis[2-(trifluoromethyl)phenyl]prop-2-ynimidamide
SMILESFC(F)(F)c1ccccc1/N=C(\C#Cc1ccccc1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C23H14F6N2/c24-22(25,26)17-10-4-6-12-19(17)30-21(15-14-16-8-2-1-3-9-16)31-20-13-7-5-11-18(20)23(27,28)29/h1-13H,(H,30,31)
InChIKeyRTAMWIKQRQMHOK-UHFFFAOYSA-N
XLogP6.92
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.37
LogP ≤ 56.92
H-Bond Donors ≤ 51
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

N,N'-bis(2-methylphenyl)-3-phenylprop-2-ynimidamide
CID 122216328
N,N'-bis[2-(trifluoromethyl)phenyl]oxamide
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2,2-dimethyl-3-[[2-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 64837457
4-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]prop-1-ynyl]benzamide
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CID 15738788
2-(5-methylpyrimidin-2-yl)-1-[2-(trifluoromethyl)phenyl]guanidine
CID 78108578
1-(2-fluoro-5-methylphenyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 46859836
4-benzoyl-N-[2-(trifluoromethyl)phenyl]benzamide
CID 610570
3-phenyl-N-[4-(trifluoromethyl)phenyl]prop-2-ynamide
CID 156695258
1-(4-cyanophenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
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CID 19168027

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N,N'-bis[2-(trifluoromethyl)phenyl]prop-2-ynimidamide?
The IUPAC name of 3-phenyl-N,N'-bis[2-(trifluoromethyl)phenyl]prop-2-ynimidamide (CID 20660787) is 3-phenyl-N,N'-bis[2-(trifluoromethyl)phenyl]prop-2-ynimidamide.
What is the SMILES notation for 3-phenyl-N,N'-bis[2-(trifluoromethyl)phenyl]prop-2-ynimidamide?
The canonical SMILES for 3-phenyl-N,N'-bis[2-(trifluoromethyl)phenyl]prop-2-ynimidamide is FC(F)(F)c1ccccc1/N=C(\C#Cc1ccccc1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 3-phenyl-N,N'-bis[2-(trifluoromethyl)phenyl]prop-2-ynimidamide?
The InChIKey is RTAMWIKQRQMHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F6N2/c24-22(25,26)17-10-4-6-12-19(17)30-21(15-14-16-8-2-1-3-9-16)31-20-13-7-5-11-18(20)23(27,28)29/h1-13H,(H,30,31).
What are the key properties of 3-phenyl-N,N'-bis[2-(trifluoromethyl)phenyl]prop-2-ynimidamide?
3-phenyl-N,N'-bis[2-(trifluoromethyl)phenyl]prop-2-ynimidamide has a molecular weight of 432.37 g/mol, XLogP of 6.92, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N,N'-bis[2-(trifluoromethyl)phenyl]prop-2-ynimidamide is sourced from PubChem (CID 20660787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).