N-(3-amino-3-hydroxyiminopropyl)-N-cyclopropyl-2,3,4-trifluorobenzamide

C13H14F3N3O2 — CID 79755748

IUPACN-(3-amino-3-hydroxyiminopropyl)-N-cyclopropyl-2,3,4-trifluorobenzamide
SMILESNC(CCN(C(=O)c1ccc(F)c(F)c1F)C1CC1)=NO
InChIInChI=1S/C13H14F3N3O2/c14-9-4-3-8(11(15)12(9)16)13(20)19(7-1-2-7)6-5-10(17)18-21/h3-4,7,21H,1-2,5-6H2,(H2,17,18)
InChIKeyKOIRSCHMGUXQID-UHFFFAOYSA-N
MW301.27 g/mol
LogP1.85
Rot. Bonds5

About N-(3-amino-3-hydroxyiminopropyl)-N-cyclopropyl-2,3,4-trifluorobenzamide

N-(3-amino-3-hydroxyiminopropyl)-N-cyclopropyl-2,3,4-trifluorobenzamide (PubChem CID 79755748) has the molecular formula C13H14F3N3O2 and a molecular weight of 301.27 g/mol. Its IUPAC name is N-(3-amino-3-hydroxyiminopropyl)-N-cyclopropyl-2,3,4-trifluorobenzamide.

Molecular Properties

Compound NameN-(3-amino-3-hydroxyiminopropyl)-N-cyclopropyl-2,3,4-trifluorobenzamide
PubChem CID79755748
Molecular FormulaC13H14F3N3O2
Molecular Weight301.27 g/mol
Exact Mass301.10
IUPAC NameN-(3-amino-3-hydroxyiminopropyl)-N-cyclopropyl-2,3,4-trifluorobenzamide
SMILESNC(CCN(C(=O)c1ccc(F)c(F)c1F)C1CC1)=NO
InChIInChI=1S/C13H14F3N3O2/c14-9-4-3-8(11(15)12(9)16)13(20)19(7-1-2-7)6-5-10(17)18-21/h3-4,7,21H,1-2,5-6H2,(H2,17,18)
InChIKeyKOIRSCHMGUXQID-UHFFFAOYSA-N
XLogP1.85
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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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Related Compounds

N-(3-amino-3-hydroxyiminopropyl)-N-cyclopropyl-2-fluoro-5-methylbenzamide
CID 76945662
N-cyclopentyl-2,3,4-trifluoro-N-(2-hydroxyethyl)benzamide
CID 79749875
N-(3-amino-3-hydroxyiminopropyl)-N-cyclopropyl-2,3-dimethylbenzamide
CID 76911641
N-[(3E)-3-amino-3-hydroxyiminopropyl]-N-cyclopropyl-5-fluoropyridine-2-carboxamide
CID 104639467
N-[(3E)-3-amino-3-hydroxyiminopropyl]-N-cyclopropylpyridine-4-carboxamide
CID 54997157
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-bromo-N-cyclopropyl-3-methylbenzamide
CID 107983677
N-(3-amino-3-hydroxyiminopropyl)-N-cyclopropyl-5-iodothiophene-3-carboxamide
CID 79683756
N-(3-amino-3-hydroxyiminopropyl)-N-cyclopropyl-1-benzofuran-3-carboxamide
CID 77020926
N-(3-amino-3-hydroxyiminopropyl)-2-(4-chlorophenyl)-N-cyclopropylacetamide
CID 76911867
N-(azetidin-3-yl)-2,3,4-trifluoro-N-propylbenzamide
CID 79749886
N-(3-amino-3-hydroxyiminopropyl)-N-cyclopropyl-1H-pyrazole-4-carboxamide
CID 76983754
3-[cyclopropyl-(2-fluorophenyl)sulfonylamino]-N'-hydroxypropanimidamide
CID 76911739

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-hydroxyiminopropyl)-N-cyclopropyl-2,3,4-trifluorobenzamide?
The IUPAC name of N-(3-amino-3-hydroxyiminopropyl)-N-cyclopropyl-2,3,4-trifluorobenzamide (CID 79755748) is N-(3-amino-3-hydroxyiminopropyl)-N-cyclopropyl-2,3,4-trifluorobenzamide.
What is the SMILES notation for N-(3-amino-3-hydroxyiminopropyl)-N-cyclopropyl-2,3,4-trifluorobenzamide?
The canonical SMILES for N-(3-amino-3-hydroxyiminopropyl)-N-cyclopropyl-2,3,4-trifluorobenzamide is NC(CCN(C(=O)c1ccc(F)c(F)c1F)C1CC1)=NO.
What is the InChIKey of N-(3-amino-3-hydroxyiminopropyl)-N-cyclopropyl-2,3,4-trifluorobenzamide?
The InChIKey is KOIRSCHMGUXQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2/c14-9-4-3-8(11(15)12(9)16)13(20)19(7-1-2-7)6-5-10(17)18-21/h3-4,7,21H,1-2,5-6H2,(H2,17,18).
What are the key properties of N-(3-amino-3-hydroxyiminopropyl)-N-cyclopropyl-2,3,4-trifluorobenzamide?
N-(3-amino-3-hydroxyiminopropyl)-N-cyclopropyl-2,3,4-trifluorobenzamide has a molecular weight of 301.27 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-hydroxyiminopropyl)-N-cyclopropyl-2,3,4-trifluorobenzamide is sourced from PubChem (CID 79755748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).