2-(N'-hydroxycarbamimidoyl)-N-[[2-(trifluoromethyl)phenyl]methyl]butanamide

C13H16F3N3O2 — CID 76975567

IUPAC2-(N'-hydroxycarbamimidoyl)-N-[[2-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCCC(C(=O)NCc1ccccc1C(F)(F)F)C(N)=NO
InChIInChI=1S/C13H16F3N3O2/c1-2-9(11(17)19-21)12(20)18-7-8-5-3-4-6-10(8)13(14,15)16/h3-6,9,21H,2,7H2,1H3,(H2,17,19)(H,18,20)
InChIKeyXXKAKKNSWRWOSR-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.09
Rot. Bonds5

About 2-(N'-hydroxycarbamimidoyl)-N-[[2-(trifluoromethyl)phenyl]methyl]butanamide

2-(N'-hydroxycarbamimidoyl)-N-[[2-(trifluoromethyl)phenyl]methyl]butanamide (PubChem CID 76975567) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-N-[[2-(trifluoromethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-N-[[2-(trifluoromethyl)phenyl]methyl]butanamide
PubChem CID76975567
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name2-(N'-hydroxycarbamimidoyl)-N-[[2-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCCC(C(=O)NCc1ccccc1C(F)(F)F)C(N)=NO
InChIInChI=1S/C13H16F3N3O2/c1-2-9(11(17)19-21)12(20)18-7-8-5-3-4-6-10(8)13(14,15)16/h3-6,9,21H,2,7H2,1H3,(H2,17,19)(H,18,20)
InChIKeyXXKAKKNSWRWOSR-UHFFFAOYSA-N
XLogP2.09
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.09
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

2-amino-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
CID 62879781
(2S)-2-amino-3-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pentanamide
CID 62879432
N-(2-tert-butylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 77034566
N-[(2-fluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 76925463
2-sulfanyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
CID 107028778
1-(1-amino-1-hydroxyiminobutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea
CID 61314622
2-(N'-hydroxycarbamimidoyl)-N-[(2-methylphenyl)methyl]pentanamide
CID 76925362
3-(aminomethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]pentanamide
CID 81079708
2-(ethylamino)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 55129029
3-amino-2-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
CID 106112788
2-(N'-hydroxycarbamimidoyl)-N-[(6-methyl-2-pyridinyl)methyl]butanamide
CID 76939038
2-[(Z)-N'-hydroxycarbamimidoyl]-N-[2-(2-methoxyphenyl)ethyl]butanamide
CID 106262399

Frequently Asked Questions

What is the IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-[[2-(trifluoromethyl)phenyl]methyl]butanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-[[2-(trifluoromethyl)phenyl]methyl]butanamide (CID 76975567) is 2-(N'-hydroxycarbamimidoyl)-N-[[2-(trifluoromethyl)phenyl]methyl]butanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-N-[[2-(trifluoromethyl)phenyl]methyl]butanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-N-[[2-(trifluoromethyl)phenyl]methyl]butanamide is CCC(C(=O)NCc1ccccc1C(F)(F)F)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-N-[[2-(trifluoromethyl)phenyl]methyl]butanamide?
The InChIKey is XXKAKKNSWRWOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-2-9(11(17)19-21)12(20)18-7-8-5-3-4-6-10(8)13(14,15)16/h3-6,9,21H,2,7H2,1H3,(H2,17,19)(H,18,20).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-N-[[2-(trifluoromethyl)phenyl]methyl]butanamide?
2-(N'-hydroxycarbamimidoyl)-N-[[2-(trifluoromethyl)phenyl]methyl]butanamide has a molecular weight of 303.28 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-N-[[2-(trifluoromethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 76975567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).