3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]benzenecarboximidamide

C13H18F3N3O — CID 62971703

IUPAC3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N(C)CCCOCC(F)(F)F)c1
InChIInChI=1S/C13H18F3N3O/c1-19(6-3-7-20-9-13(14,15)16)11-5-2-4-10(8-11)12(17)18/h2,4-5,8H,3,6-7,9H2,1H3,(H3,17,18)
InChIKeyPCIIWNSNVJPEPT-UHFFFAOYSA-N
MW289.30 g/mol
LogP2.38
Rot. Bonds7

About 3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]benzenecarboximidamide

3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]benzenecarboximidamide (PubChem CID 62971703) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is 3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]benzenecarboximidamide.

Molecular Properties

Compound Name3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]benzenecarboximidamide
PubChem CID62971703
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC Name3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N(C)CCCOCC(F)(F)F)c1
InChIInChI=1S/C13H18F3N3O/c1-19(6-3-7-20-9-13(14,15)16)11-5-2-4-10(8-11)12(17)18/h2,4-5,8H,3,6-7,9H2,1H3,(H3,17,18)
InChIKeyPCIIWNSNVJPEPT-UHFFFAOYSA-N
XLogP2.38
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-N-methyl-3-N-[3-(2,2,2-trifluoroethoxy)propyl]benzene-1,3-diamine
CID 54962238
3-[2-fluoroethyl(methyl)amino]benzenecarboximidamide
CID 80696188
3-[methyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]benzenecarboximidamide
CID 112589680
3-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarboximidamide
CID 61491165
3-[[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]methyl]benzenecarboximidamide
CID 62966526
3-[methyl(nonyl)amino]benzenecarboximidamide
CID 63525360
3-[methyl(propyl)amino]benzenecarboximidamide
CID 62970999
3-[methyl(2-phenylethyl)amino]benzenecarboximidamide
CID 62971177
3-[2-(3-bromophenoxy)ethyl-methylamino]benzenecarboximidamide
CID 62971878
N'-hydroxy-3-[3-(2-methoxyethoxy)propyl-methylamino]benzenecarboximidamide
CID 103409993
3-[(3,5-dimethylphenyl)methyl-methylamino]benzenecarboximidamide
CID 62971701
3-[(2,4-difluorophenyl)methyl-methylamino]benzenecarboximidamide
CID 62970652

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]benzenecarboximidamide?
The IUPAC name of 3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]benzenecarboximidamide (CID 62971703) is 3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]benzenecarboximidamide.
What is the SMILES notation for 3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]benzenecarboximidamide?
The canonical SMILES for 3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1cccc(N(C)CCCOCC(F)(F)F)c1.
What is the InChIKey of 3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]benzenecarboximidamide?
The InChIKey is PCIIWNSNVJPEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O/c1-19(6-3-7-20-9-13(14,15)16)11-5-2-4-10(8-11)12(17)18/h2,4-5,8H,3,6-7,9H2,1H3,(H3,17,18).
What are the key properties of 3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]benzenecarboximidamide?
3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]benzenecarboximidamide has a molecular weight of 289.30 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]benzenecarboximidamide is sourced from PubChem (CID 62971703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).