3-chloro-4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-N'-hydroxybenzenecarboximidamide

C13H15ClF3N3O — CID 102666899

IUPAC3-chloro-4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1ccc(CN(CC(F)(F)F)C2CC2)c(Cl)c1
InChIInChI=1S/C13H15ClF3N3O/c14-11-5-8(12(18)19-21)1-2-9(11)6-20(10-3-4-10)7-13(15,16)17/h1-2,5,10,21H,3-4,6-7H2,(H2,18,19)
InChIKeyVAIVNFNLFKXHEQ-UHFFFAOYSA-N
MW321.73 g/mol
LogP2.96
Rot. Bonds5

About 3-chloro-4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-N'-hydroxybenzenecarboximidamide

3-chloro-4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 102666899) has the molecular formula C13H15ClF3N3O and a molecular weight of 321.73 g/mol. Its IUPAC name is 3-chloro-4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
PubChem CID102666899
Molecular FormulaC13H15ClF3N3O
Molecular Weight321.73 g/mol
Exact Mass321.09
IUPAC Name3-chloro-4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1ccc(CN(CC(F)(F)F)C2CC2)c(Cl)c1
InChIInChI=1S/C13H15ClF3N3O/c14-11-5-8(12(18)19-21)1-2-9(11)6-20(10-3-4-10)7-13(15,16)17/h1-2,5,10,21H,3-4,6-7H2,(H2,18,19)
InChIKeyVAIVNFNLFKXHEQ-UHFFFAOYSA-N
XLogP2.96
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.73
LogP ≤ 52.96
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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Related Compounds

3-chloro-4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid
CID 102669858
3-chloro-4-[[cyclopropyl(propyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 102666807
3-chloro-4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 102666897
3-chloro-4-[(dimethylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102666795
3-chloro-4-(cyclopropylmethoxymethyl)-N'-hydroxybenzenecarboximidamide
CID 102667617
4-[[cyclopropyl(propyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482469
3-chloro-N'-hydroxy-4-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzenecarboximidamide
CID 102666920
3-[(2-chloro-4-fluorophenyl)methyl-cyclopropylamino]-N'-hydroxypropanimidamide
CID 54997772
4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-3-(trifluoromethyl)aniline
CID 81117129
N-[(2,6-dichloro-3-pyridinyl)methyl]-N-(2,2,2-trifluoroethyl)cyclopropanamine
CID 106993674
3-chloro-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N'-hydroxybenzenecarboximidamide
CID 102666931
3-chloro-4-[cyclopropyl(2-hydroxyethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 76984188

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-chloro-4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-N'-hydroxybenzenecarboximidamide (CID 102666899) is 3-chloro-4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-chloro-4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-chloro-4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-N'-hydroxybenzenecarboximidamide is N/C(=N/O)c1ccc(CN(CC(F)(F)F)C2CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is VAIVNFNLFKXHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3N3O/c14-11-5-8(12(18)19-21)1-2-9(11)6-20(10-3-4-10)7-13(15,16)17/h1-2,5,10,21H,3-4,6-7H2,(H2,18,19).
What are the key properties of 3-chloro-4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-N'-hydroxybenzenecarboximidamide?
3-chloro-4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 321.73 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 102666899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).