5-pentan-2-yloxy-2-(trifluoromethyl)benzenecarboximidamide

C13H17F3N2O — CID 102982109

IUPAC5-pentan-2-yloxy-2-(trifluoromethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(OC(C)CCC)ccc1C(F)(F)F
InChIInChI=1S/C13H17F3N2O/c1-3-4-8(2)19-9-5-6-11(13(14,15)16)10(7-9)12(17)18/h5-8H,3-4H2,1-2H3,(H3,17,18)
InChIKeyVGYUOVYBNKJTNY-UHFFFAOYSA-N
MW274.29 g/mol
LogP3.56
Rot. Bonds5

About 5-pentan-2-yloxy-2-(trifluoromethyl)benzenecarboximidamide

5-pentan-2-yloxy-2-(trifluoromethyl)benzenecarboximidamide (PubChem CID 102982109) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is 5-pentan-2-yloxy-2-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound Name5-pentan-2-yloxy-2-(trifluoromethyl)benzenecarboximidamide
PubChem CID102982109
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name5-pentan-2-yloxy-2-(trifluoromethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(OC(C)CCC)ccc1C(F)(F)F
InChIInChI=1S/C13H17F3N2O/c1-3-4-8(2)19-9-5-6-11(13(14,15)16)10(7-9)12(17)18/h5-8H,3-4H2,1-2H3,(H3,17,18)
InChIKeyVGYUOVYBNKJTNY-UHFFFAOYSA-N
XLogP3.56
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

5-(1-ethoxypropan-2-yloxy)-2-(trifluoromethyl)benzenecarboximidamide
CID 103488641
3-methoxy-5-pentan-2-yloxybenzenecarboximidamide
CID 107892959
N-[[3-carbamimidoyl-4-(trifluoromethyl)phenyl]methyl]butanamide
CID 129091693
N'-hydroxy-5-(2-methylpentoxy)-2-(trifluoromethyl)benzenecarboximidamide
CID 103283898
1-pentan-2-yloxy-3-(trifluoromethyl)benzene
CID 54046925
4-methoxy-2-octan-2-yloxybenzenecarboximidamide
CID 81303227
2-chloro-4-(4-methylpentan-2-yloxy)benzenecarboximidamide
CID 62949045
2-(trifluoromethyl)benzenecarboximidamide
CID 3266509
4-(2-hydroxyethoxy)-2-(trifluoromethyl)benzenecarboximidamide
CID 43138698
acetic acid;2-(trifluoromethyl)benzenecarboximidamide
CID 122360504
(1S)-1-(2-fluoro-4-pentan-2-yloxyphenyl)ethanamine
CID 107891175
2-fluoro-3-(pentan-2-yloxymethyl)benzenecarboximidamide
CID 107118250

Frequently Asked Questions

What is the IUPAC name of 5-pentan-2-yloxy-2-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of 5-pentan-2-yloxy-2-(trifluoromethyl)benzenecarboximidamide (CID 102982109) is 5-pentan-2-yloxy-2-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for 5-pentan-2-yloxy-2-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for 5-pentan-2-yloxy-2-(trifluoromethyl)benzenecarboximidamide is [H]/N=C(\N)c1cc(OC(C)CCC)ccc1C(F)(F)F.
What is the InChIKey of 5-pentan-2-yloxy-2-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is VGYUOVYBNKJTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O/c1-3-4-8(2)19-9-5-6-11(13(14,15)16)10(7-9)12(17)18/h5-8H,3-4H2,1-2H3,(H3,17,18).
What are the key properties of 5-pentan-2-yloxy-2-(trifluoromethyl)benzenecarboximidamide?
5-pentan-2-yloxy-2-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 274.29 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentan-2-yloxy-2-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 102982109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).