3-(4,4,4-trifluorobutoxy)benzenecarboximidamide

C11H13F3N2O — CID 115514127

IUPAC3-(4,4,4-trifluorobutoxy)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(OCCCC(F)(F)F)c1
InChIInChI=1S/C11H13F3N2O/c12-11(13,14)5-2-6-17-9-4-1-3-8(7-9)10(15)16/h1,3-4,7H,2,5-6H2,(H3,15,16)
InChIKeyNLGMAEKUZXPNLU-UHFFFAOYSA-N
MW246.23 g/mol
LogP2.69
Rot. Bonds5

About 3-(4,4,4-trifluorobutoxy)benzenecarboximidamide

3-(4,4,4-trifluorobutoxy)benzenecarboximidamide (PubChem CID 115514127) has the molecular formula C11H13F3N2O and a molecular weight of 246.23 g/mol. Its IUPAC name is 3-(4,4,4-trifluorobutoxy)benzenecarboximidamide.

Molecular Properties

Compound Name3-(4,4,4-trifluorobutoxy)benzenecarboximidamide
PubChem CID115514127
Molecular FormulaC11H13F3N2O
Molecular Weight246.23 g/mol
Exact Mass246.10
IUPAC Name3-(4,4,4-trifluorobutoxy)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(OCCCC(F)(F)F)c1
InChIInChI=1S/C11H13F3N2O/c12-11(13,14)5-2-6-17-9-4-1-3-8(7-9)10(15)16/h1,3-4,7H,2,5-6H2,(H3,15,16)
InChIKeyNLGMAEKUZXPNLU-UHFFFAOYSA-N
XLogP2.69
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

Analyze 3-(4,4,4-trifluorobutoxy)benzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarboximidamide
CID 61491165
3-(2-phenoxyethoxy)benzenecarboximidamide;hydrochloride
CID 82253521
3-[2-(dimethylamino)ethoxy]benzenecarboximidamide
CID 24702581
ethyl 3-(4,4,4-trifluorobutoxy)benzoate
CID 70828760
3-[(4-chloro-2-fluorophenyl)methoxy]benzenecarboximidamide
CID 114849637
(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-(cyclobutylmethoxy)benzenecarboximidamide
CID 42656936
3-[(3,4-difluorophenyl)methoxy]benzenecarboximidamide
CID 82918831
1-[4-[3-(3-carbamimidoylphenoxy)propoxy]phenyl]-3-phenylurea
CID 100961082
3-[3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzenecarboximidamide
CID 10238663
3-[2-(1-methylpiperidin-2-yl)ethoxy]benzenecarboximidamide
CID 107912530

Frequently Asked Questions

What is the IUPAC name of 3-(4,4,4-trifluorobutoxy)benzenecarboximidamide?
The IUPAC name of 3-(4,4,4-trifluorobutoxy)benzenecarboximidamide (CID 115514127) is 3-(4,4,4-trifluorobutoxy)benzenecarboximidamide.
What is the SMILES notation for 3-(4,4,4-trifluorobutoxy)benzenecarboximidamide?
The canonical SMILES for 3-(4,4,4-trifluorobutoxy)benzenecarboximidamide is [H]/N=C(\N)c1cccc(OCCCC(F)(F)F)c1.
What is the InChIKey of 3-(4,4,4-trifluorobutoxy)benzenecarboximidamide?
The InChIKey is NLGMAEKUZXPNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O/c12-11(13,14)5-2-6-17-9-4-1-3-8(7-9)10(15)16/h1,3-4,7H,2,5-6H2,(H3,15,16).
What are the key properties of 3-(4,4,4-trifluorobutoxy)benzenecarboximidamide?
3-(4,4,4-trifluorobutoxy)benzenecarboximidamide has a molecular weight of 246.23 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,4-trifluorobutoxy)benzenecarboximidamide is sourced from PubChem (CID 115514127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).