N'-hydroxy-3-[3-(trifluoromethyl)anilino]pentanimidamide

C12H16F3N3O — CID 77025930

IUPACN'-hydroxy-3-[3-(trifluoromethyl)anilino]pentanimidamide
SMILESCCC(CC(N)=NO)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H16F3N3O/c1-2-9(7-11(16)18-19)17-10-5-3-4-8(6-10)12(13,14)15/h3-6,9,17,19H,2,7H2,1H3,(H2,16,18)
InChIKeyNBUMPRBBVDFKHP-UHFFFAOYSA-N
MW275.27 g/mol
LogP3.03
Rot. Bonds5

About N'-hydroxy-3-[3-(trifluoromethyl)anilino]pentanimidamide

N'-hydroxy-3-[3-(trifluoromethyl)anilino]pentanimidamide (PubChem CID 77025930) has the molecular formula C12H16F3N3O and a molecular weight of 275.27 g/mol. Its IUPAC name is N'-hydroxy-3-[3-(trifluoromethyl)anilino]pentanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[3-(trifluoromethyl)anilino]pentanimidamide
PubChem CID77025930
Molecular FormulaC12H16F3N3O
Molecular Weight275.27 g/mol
Exact Mass275.12
IUPAC NameN'-hydroxy-3-[3-(trifluoromethyl)anilino]pentanimidamide
SMILESCCC(CC(N)=NO)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H16F3N3O/c1-2-9(7-11(16)18-19)17-10-5-3-4-8(6-10)12(13,14)15/h3-6,9,17,19H,2,7H2,1H3,(H2,16,18)
InChIKeyNBUMPRBBVDFKHP-UHFFFAOYSA-N
XLogP3.03
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 53.03
H-Bond Donors ≤ 53
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

N'-hydroxy-3-[4-(trifluoromethyl)anilino]pentanimidamide
CID 77025322
(2S)-2-[3-(trifluoromethyl)anilino]pentanamide
CID 91617003
1-(2-amino-2-hydroxyiminoethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 61316502
N-(1-cyclopropylpropyl)-3-(trifluoromethyl)aniline
CID 64920498
3,3,3-trifluoro-N'-hydroxy-2-[[3-(trifluoromethyl)anilino]methyl]propanimidamide
CID 103369501
N-[1-(4-fluorophenyl)propyl]-3-(trifluoromethyl)aniline
CID 43095598
N-(1-thiophen-2-ylpropyl)-3-(trifluoromethyl)aniline
CID 43103908
1-N'-[3-(trifluoromethyl)phenyl]hexane-1,1-diamine;dihydrochloride
CID 70300182
N-(1-amino-1-hydroxyiminopentan-3-yl)-2-(3-methylphenyl)acetamide
CID 76947804
3-[(3-chlorophenyl)methylamino]-N'-hydroxypentanimidamide
CID 77027177
2-tert-butyl-1-[3-(trifluoromethyl)phenyl]guanidine
CID 62378697
N-[(1S)-2,2,2-trichloro-1-[3-(trifluoromethyl)anilino]ethyl]propanamide
CID 1099747

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[3-(trifluoromethyl)anilino]pentanimidamide?
The IUPAC name of N'-hydroxy-3-[3-(trifluoromethyl)anilino]pentanimidamide (CID 77025930) is N'-hydroxy-3-[3-(trifluoromethyl)anilino]pentanimidamide.
What is the SMILES notation for N'-hydroxy-3-[3-(trifluoromethyl)anilino]pentanimidamide?
The canonical SMILES for N'-hydroxy-3-[3-(trifluoromethyl)anilino]pentanimidamide is CCC(CC(N)=NO)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of N'-hydroxy-3-[3-(trifluoromethyl)anilino]pentanimidamide?
The InChIKey is NBUMPRBBVDFKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O/c1-2-9(7-11(16)18-19)17-10-5-3-4-8(6-10)12(13,14)15/h3-6,9,17,19H,2,7H2,1H3,(H2,16,18).
What are the key properties of N'-hydroxy-3-[3-(trifluoromethyl)anilino]pentanimidamide?
N'-hydroxy-3-[3-(trifluoromethyl)anilino]pentanimidamide has a molecular weight of 275.27 g/mol, XLogP of 3.03, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[3-(trifluoromethyl)anilino]pentanimidamide is sourced from PubChem (CID 77025930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).