2-[cyclopropylmethyl(ethyl)amino]-N'-hydroxy-5-(trifluoromethyl)benzenecarboximidamide

C14H18F3N3O — CID 76996444

IUPAC2-[cyclopropylmethyl(ethyl)amino]-N'-hydroxy-5-(trifluoromethyl)benzenecarboximidamide
SMILESCCN(CC1CC1)c1ccc(C(F)(F)F)cc1C(N)=NO
InChIInChI=1S/C14H18F3N3O/c1-2-20(8-9-3-4-9)12-6-5-10(14(15,16)17)7-11(12)13(18)19-21/h5-7,9,21H,2-4,8H2,1H3,(H2,18,19)
InChIKeyTZBDQBUJMNNBKG-UHFFFAOYSA-N
MW301.31 g/mol
LogP3.04
Rot. Bonds5

About 2-[cyclopropylmethyl(ethyl)amino]-N'-hydroxy-5-(trifluoromethyl)benzenecarboximidamide

2-[cyclopropylmethyl(ethyl)amino]-N'-hydroxy-5-(trifluoromethyl)benzenecarboximidamide (PubChem CID 76996444) has the molecular formula C14H18F3N3O and a molecular weight of 301.31 g/mol. Its IUPAC name is 2-[cyclopropylmethyl(ethyl)amino]-N'-hydroxy-5-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound Name2-[cyclopropylmethyl(ethyl)amino]-N'-hydroxy-5-(trifluoromethyl)benzenecarboximidamide
PubChem CID76996444
Molecular FormulaC14H18F3N3O
Molecular Weight301.31 g/mol
Exact Mass301.14
IUPAC Name2-[cyclopropylmethyl(ethyl)amino]-N'-hydroxy-5-(trifluoromethyl)benzenecarboximidamide
SMILESCCN(CC1CC1)c1ccc(C(F)(F)F)cc1C(N)=NO
InChIInChI=1S/C14H18F3N3O/c1-2-20(8-9-3-4-9)12-6-5-10(14(15,16)17)7-11(12)13(18)19-21/h5-7,9,21H,2-4,8H2,1H3,(H2,18,19)
InChIKeyTZBDQBUJMNNBKG-UHFFFAOYSA-N
XLogP3.04
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl(ethyl)amino]-N'-hydroxy-5-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of 2-[cyclopropylmethyl(ethyl)amino]-N'-hydroxy-5-(trifluoromethyl)benzenecarboximidamide (CID 76996444) is 2-[cyclopropylmethyl(ethyl)amino]-N'-hydroxy-5-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for 2-[cyclopropylmethyl(ethyl)amino]-N'-hydroxy-5-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for 2-[cyclopropylmethyl(ethyl)amino]-N'-hydroxy-5-(trifluoromethyl)benzenecarboximidamide is CCN(CC1CC1)c1ccc(C(F)(F)F)cc1C(N)=NO.
What is the InChIKey of 2-[cyclopropylmethyl(ethyl)amino]-N'-hydroxy-5-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is TZBDQBUJMNNBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O/c1-2-20(8-9-3-4-9)12-6-5-10(14(15,16)17)7-11(12)13(18)19-21/h5-7,9,21H,2-4,8H2,1H3,(H2,18,19).
What are the key properties of 2-[cyclopropylmethyl(ethyl)amino]-N'-hydroxy-5-(trifluoromethyl)benzenecarboximidamide?
2-[cyclopropylmethyl(ethyl)amino]-N'-hydroxy-5-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 301.31 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl(ethyl)amino]-N'-hydroxy-5-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 76996444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).