N'-(2-phenylethyl)-N-[2-(trifluoromethyl)anilino]propanimidamide

C18H20F3N3 — CID 25018844

IUPACN'-(2-phenylethyl)-N-[2-(trifluoromethyl)anilino]propanimidamide
SMILESCC/C(=N\CCc1ccccc1)NNc1ccccc1C(F)(F)F
InChIInChI=1S/C18H20F3N3/c1-2-17(22-13-12-14-8-4-3-5-9-14)24-23-16-11-7-6-10-15(16)18(19,20)21/h3-11,23H,2,12-13H2,1H3,(H,22,24)
InChIKeyVCZHZVXRJZABRT-UHFFFAOYSA-N
MW335.37 g/mol
LogP4.67
Rot. Bonds6

About N'-(2-phenylethyl)-N-[2-(trifluoromethyl)anilino]propanimidamide

N'-(2-phenylethyl)-N-[2-(trifluoromethyl)anilino]propanimidamide (PubChem CID 25018844) has the molecular formula C18H20F3N3 and a molecular weight of 335.37 g/mol. Its IUPAC name is N'-(2-phenylethyl)-N-[2-(trifluoromethyl)anilino]propanimidamide.

Molecular Properties

Compound NameN'-(2-phenylethyl)-N-[2-(trifluoromethyl)anilino]propanimidamide
PubChem CID25018844
Molecular FormulaC18H20F3N3
Molecular Weight335.37 g/mol
Exact Mass335.16
IUPAC NameN'-(2-phenylethyl)-N-[2-(trifluoromethyl)anilino]propanimidamide
SMILESCC/C(=N\CCc1ccccc1)NNc1ccccc1C(F)(F)F
InChIInChI=1S/C18H20F3N3/c1-2-17(22-13-12-14-8-4-3-5-9-14)24-23-16-11-7-6-10-15(16)18(19,20)21/h3-11,23H,2,12-13H2,1H3,(H,22,24)
InChIKeyVCZHZVXRJZABRT-UHFFFAOYSA-N
XLogP4.67
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-phenylbutan-2-yl)-2-(trifluoromethyl)aniline
CID 43098311
1-ethyl-3-[2-(trifluoromethyl)anilino]thiourea
CID 18289668
[2-(trifluoromethyl)anilino]urea
CID 141255172
[2-(trifluoromethyl)anilino]thiourea
CID 54297907
(2S)-2-methoxy-2-phenyl-N'-[2-(trifluoromethyl)phenyl]acetohydrazide
CID 96517757
3-methyl-N-(2-phenylethyl)-2-[[2-(trifluoromethyl)phenyl]carbamoylamino]butanamide
CID 42703737
1,3-diethyl-2-(2-phenylethyl)guanidine
CID 110913976
1-[2-(trifluoromethyl)anilino]butan-2-ol
CID 60887085
ethyl 2-[2-(trifluoromethyl)anilino]propanoate
CID 55031551
1-amino-2-(2-phenylethyl)-3-propan-2-ylguanidine
CID 116512281
ethyl 3-[2-phenylethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]propanoate
CID 42697979
2-(hydroxymethyl)-2-[2-(trifluoromethyl)anilino]propane-1,3-diol
CID 114008841

Frequently Asked Questions

What is the IUPAC name of N'-(2-phenylethyl)-N-[2-(trifluoromethyl)anilino]propanimidamide?
The IUPAC name of N'-(2-phenylethyl)-N-[2-(trifluoromethyl)anilino]propanimidamide (CID 25018844) is N'-(2-phenylethyl)-N-[2-(trifluoromethyl)anilino]propanimidamide.
What is the SMILES notation for N'-(2-phenylethyl)-N-[2-(trifluoromethyl)anilino]propanimidamide?
The canonical SMILES for N'-(2-phenylethyl)-N-[2-(trifluoromethyl)anilino]propanimidamide is CC/C(=N\CCc1ccccc1)NNc1ccccc1C(F)(F)F.
What is the InChIKey of N'-(2-phenylethyl)-N-[2-(trifluoromethyl)anilino]propanimidamide?
The InChIKey is VCZHZVXRJZABRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3/c1-2-17(22-13-12-14-8-4-3-5-9-14)24-23-16-11-7-6-10-15(16)18(19,20)21/h3-11,23H,2,12-13H2,1H3,(H,22,24).
What are the key properties of N'-(2-phenylethyl)-N-[2-(trifluoromethyl)anilino]propanimidamide?
N'-(2-phenylethyl)-N-[2-(trifluoromethyl)anilino]propanimidamide has a molecular weight of 335.37 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-phenylethyl)-N-[2-(trifluoromethyl)anilino]propanimidamide is sourced from PubChem (CID 25018844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).