N,N'-diethyl-2-[3-(trifluoromethyl)phenyl]ethanimidamide;hydrochloride

C13H18ClF3N2 — CID 45266047

IUPACN,N'-diethyl-2-[3-(trifluoromethyl)phenyl]ethanimidamide;hydrochloride
SMILESCC/N=C(/Cc1cccc(C(F)(F)F)c1)NCC.Cl
InChIInChI=1S/C13H17F3N2.ClH/c1-3-17-12(18-4-2)9-10-6-5-7-11(8-10)13(14,15)16;/h5-8H,3-4,9H2,1-2H3,(H,17,18);1H
InChIKeyANXYVZRMSHOQNP-UHFFFAOYSA-N
MW294.75 g/mol
LogP3.70
Rot. Bonds4

About N,N'-diethyl-2-[3-(trifluoromethyl)phenyl]ethanimidamide;hydrochloride

N,N'-diethyl-2-[3-(trifluoromethyl)phenyl]ethanimidamide;hydrochloride (PubChem CID 45266047) has the molecular formula C13H18ClF3N2 and a molecular weight of 294.75 g/mol. Its IUPAC name is N,N'-diethyl-2-[3-(trifluoromethyl)phenyl]ethanimidamide;hydrochloride.

Molecular Properties

Compound NameN,N'-diethyl-2-[3-(trifluoromethyl)phenyl]ethanimidamide;hydrochloride
PubChem CID45266047
Molecular FormulaC13H18ClF3N2
Molecular Weight294.75 g/mol
Exact Mass294.11
IUPAC NameN,N'-diethyl-2-[3-(trifluoromethyl)phenyl]ethanimidamide;hydrochloride
SMILESCC/N=C(/Cc1cccc(C(F)(F)F)c1)NCC.Cl
InChIInChI=1S/C13H17F3N2.ClH/c1-3-17-12(18-4-2)9-10-6-5-7-11(8-10)13(14,15)16;/h5-8H,3-4,9H2,1-2H3,(H,17,18);1H
InChIKeyANXYVZRMSHOQNP-UHFFFAOYSA-N
XLogP3.70
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.75
LogP ≤ 53.70
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'}

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Related Compounds

N-[2-(ethylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 119508394
N-[2-(ethylamino)-2-oxoethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 9224353
N-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111268454
N-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111268302
N-ethyl-2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111267445
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
1-ethyl-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea
CID 35766929
1-ethyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267584
1-butyl-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111152142
methyl 2-[3-(trifluoromethyl)phenyl]acetate;molecular nitrogen
CID 175534080
2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111268519
methyl 4-oxo-5-[3-(trifluoromethyl)phenyl]pentanoate
CID 63900904

Frequently Asked Questions

What is the IUPAC name of N,N'-diethyl-2-[3-(trifluoromethyl)phenyl]ethanimidamide;hydrochloride?
The IUPAC name of N,N'-diethyl-2-[3-(trifluoromethyl)phenyl]ethanimidamide;hydrochloride (CID 45266047) is N,N'-diethyl-2-[3-(trifluoromethyl)phenyl]ethanimidamide;hydrochloride.
What is the SMILES notation for N,N'-diethyl-2-[3-(trifluoromethyl)phenyl]ethanimidamide;hydrochloride?
The canonical SMILES for N,N'-diethyl-2-[3-(trifluoromethyl)phenyl]ethanimidamide;hydrochloride is CC/N=C(/Cc1cccc(C(F)(F)F)c1)NCC.Cl.
What is the InChIKey of N,N'-diethyl-2-[3-(trifluoromethyl)phenyl]ethanimidamide;hydrochloride?
The InChIKey is ANXYVZRMSHOQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2.ClH/c1-3-17-12(18-4-2)9-10-6-5-7-11(8-10)13(14,15)16;/h5-8H,3-4,9H2,1-2H3,(H,17,18);1H.
What are the key properties of N,N'-diethyl-2-[3-(trifluoromethyl)phenyl]ethanimidamide;hydrochloride?
N,N'-diethyl-2-[3-(trifluoromethyl)phenyl]ethanimidamide;hydrochloride has a molecular weight of 294.75 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diethyl-2-[3-(trifluoromethyl)phenyl]ethanimidamide;hydrochloride is sourced from PubChem (CID 45266047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).