3-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarboximidamide

C12H15F3N2O2 — CID 61491165

IUPAC3-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(OCCCOCC(F)(F)F)c1
InChIInChI=1S/C12H15F3N2O2/c13-12(14,15)8-18-5-2-6-19-10-4-1-3-9(7-10)11(16)17/h1,3-4,7H,2,5-6,8H2,(H3,16,17)
InChIKeyZHXJFFYUBABXMD-UHFFFAOYSA-N
MW276.26 g/mol
LogP2.32
Rot. Bonds7

About 3-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarboximidamide

3-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarboximidamide (PubChem CID 61491165) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is 3-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarboximidamide.

Molecular Properties

Compound Name3-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarboximidamide
PubChem CID61491165
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Name3-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(OCCCOCC(F)(F)F)c1
InChIInChI=1S/C12H15F3N2O2/c13-12(14,15)8-18-5-2-6-19-10-4-1-3-9(7-10)11(16)17/h1,3-4,7H,2,5-6,8H2,(H3,16,17)
InChIKeyZHXJFFYUBABXMD-UHFFFAOYSA-N
XLogP2.32
TPSA68.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 52.32
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-(4,4,4-trifluorobutoxy)benzenecarboximidamide
CID 115514127
3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]benzenecarboximidamide
CID 62971703
3-(2-phenoxyethoxy)benzenecarboximidamide;hydrochloride
CID 82253521
3-[2-(dimethylamino)ethoxy]benzenecarboximidamide
CID 24702581
3-[[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]methyl]benzenecarboximidamide
CID 62966526
3-(cyclopropylmethoxymethoxy)benzenecarboximidamide
CID 106929697
3-(cyclobutylmethoxy)benzenecarboximidamide
CID 42656936
1-[4-[3-(3-carbamimidoylphenoxy)propoxy]phenyl]-3-phenylurea
CID 100961082
4-(2,2,2-trifluoroethoxymethoxy)-3-(trifluoromethyl)benzenecarboximidamide
CID 106705056
(2S)-2-amino-N-[3-(3-carbamimidoylphenoxy)propyl]propanamide
CID 59749242
N-[2-(3-carbamimidoylphenoxy)ethyl]-N-(4-chlorophenyl)-2,2,2-trifluoroacetamide
CID 87594020
3-[3-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]prop-2-yn-1-amine
CID 61492088

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarboximidamide?
The IUPAC name of 3-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarboximidamide (CID 61491165) is 3-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarboximidamide.
What is the SMILES notation for 3-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarboximidamide?
The canonical SMILES for 3-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarboximidamide is [H]/N=C(\N)c1cccc(OCCCOCC(F)(F)F)c1.
What is the InChIKey of 3-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarboximidamide?
The InChIKey is ZHXJFFYUBABXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c13-12(14,15)8-18-5-2-6-19-10-4-1-3-9(7-10)11(16)17/h1,3-4,7H,2,5-6,8H2,(H3,16,17).
What are the key properties of 3-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarboximidamide?
3-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarboximidamide has a molecular weight of 276.26 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarboximidamide is sourced from PubChem (CID 61491165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).