4-chloro-2-(4,4,4-trifluorobutoxy)benzenecarboximidamide

C11H12ClF3N2O — CID 113326458

IUPAC4-chloro-2-(4,4,4-trifluorobutoxy)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cl)cc1OCCCC(F)(F)F
InChIInChI=1S/C11H12ClF3N2O/c12-7-2-3-8(10(16)17)9(6-7)18-5-1-4-11(13,14)15/h2-3,6H,1,4-5H2,(H3,16,17)
InChIKeyMLIAVTVBWHMFSA-UHFFFAOYSA-N
MW280.68 g/mol
LogP3.35
Rot. Bonds5

About 4-chloro-2-(4,4,4-trifluorobutoxy)benzenecarboximidamide

4-chloro-2-(4,4,4-trifluorobutoxy)benzenecarboximidamide (PubChem CID 113326458) has the molecular formula C11H12ClF3N2O and a molecular weight of 280.68 g/mol. Its IUPAC name is 4-chloro-2-(4,4,4-trifluorobutoxy)benzenecarboximidamide.

Molecular Properties

Compound Name4-chloro-2-(4,4,4-trifluorobutoxy)benzenecarboximidamide
PubChem CID113326458
Molecular FormulaC11H12ClF3N2O
Molecular Weight280.68 g/mol
Exact Mass280.06
IUPAC Name4-chloro-2-(4,4,4-trifluorobutoxy)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cl)cc1OCCCC(F)(F)F
InChIInChI=1S/C11H12ClF3N2O/c12-7-2-3-8(10(16)17)9(6-7)18-5-1-4-11(13,14)15/h2-3,6H,1,4-5H2,(H3,16,17)
InChIKeyMLIAVTVBWHMFSA-UHFFFAOYSA-N
XLogP3.35
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.68
LogP ≤ 53.35
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'}

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Related Compounds

4-chloro-2-(2,2,2-trifluoroethoxy)benzenecarboximidamide
CID 63093707
4-chloro-2-[3-(dimethylamino)propoxy]benzenecarboximidamide
CID 55179651
4-chloro-2-[2-(dimethylamino)ethoxy]benzenecarboximidamide
CID 63093018
4-chloro-2-[(4-chlorophenyl)methoxy]benzenecarboximidamide
CID 65126032
4-chloro-2-(ethoxymethoxy)benzenecarboximidamide
CID 114323630
4-chloro-2-(2-propoxyphenoxy)benzenecarboximidamide
CID 63094383
4-chloro-2-methoxybenzenecarboximidamide
CID 63093709
4-chloro-2-[(2,6-dichlorophenyl)methoxy]benzenecarboximidamide
CID 114323553
4-chloro-2-(2-ethoxyphenoxy)benzenecarboximidamide
CID 63092515
4-chloro-2-(3-chloro-4-fluorophenoxy)benzenecarboximidamide
CID 55257647
4-chloro-2-(thiophen-3-ylmethoxy)benzenecarboximidamide
CID 113277412
4-chloro-2-[2-(oxolan-2-yl)ethoxy]benzenecarboximidamide
CID 113277413

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4,4,4-trifluorobutoxy)benzenecarboximidamide?
The IUPAC name of 4-chloro-2-(4,4,4-trifluorobutoxy)benzenecarboximidamide (CID 113326458) is 4-chloro-2-(4,4,4-trifluorobutoxy)benzenecarboximidamide.
What is the SMILES notation for 4-chloro-2-(4,4,4-trifluorobutoxy)benzenecarboximidamide?
The canonical SMILES for 4-chloro-2-(4,4,4-trifluorobutoxy)benzenecarboximidamide is [H]/N=C(\N)c1ccc(Cl)cc1OCCCC(F)(F)F.
What is the InChIKey of 4-chloro-2-(4,4,4-trifluorobutoxy)benzenecarboximidamide?
The InChIKey is MLIAVTVBWHMFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3N2O/c12-7-2-3-8(10(16)17)9(6-7)18-5-1-4-11(13,14)15/h2-3,6H,1,4-5H2,(H3,16,17).
What are the key properties of 4-chloro-2-(4,4,4-trifluorobutoxy)benzenecarboximidamide?
4-chloro-2-(4,4,4-trifluorobutoxy)benzenecarboximidamide has a molecular weight of 280.68 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4,4,4-trifluorobutoxy)benzenecarboximidamide is sourced from PubChem (CID 113326458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).