3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide

C7H13F3N4O2 — CID 103369640

IUPAC3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide
SMILESNC(=O)CCNCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C7H13F3N4O2/c8-7(9,10)4(6(12)14-16)3-13-2-1-5(11)15/h4,13,16H,1-3H2,(H2,11,15)(H2,12,14)
InChIKeyKIMHHBKFZPPRKV-UHFFFAOYSA-N
MW242.20 g/mol
LogP-0.62
Rot. Bonds6

About 3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide

3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide (PubChem CID 103369640) has the molecular formula C7H13F3N4O2 and a molecular weight of 242.20 g/mol. Its IUPAC name is 3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide.

Molecular Properties

Compound Name3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide
PubChem CID103369640
Molecular FormulaC7H13F3N4O2
Molecular Weight242.20 g/mol
Exact Mass242.10
IUPAC Name3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide
SMILESNC(=O)CCNCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C7H13F3N4O2/c8-7(9,10)4(6(12)14-16)3-13-2-1-5(11)15/h4,13,16H,1-3H2,(H2,11,15)(H2,12,14)
InChIKeyKIMHHBKFZPPRKV-UHFFFAOYSA-N
XLogP-0.62
TPSA113.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 5-0.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

3,3,3-trifluoro-N'-hydroxy-2-(propylaminomethyl)propanimidamide
CID 103369564
3,3,3-trifluoro-N'-hydroxy-2-[(5-hydroxypentylamino)methyl]propanimidamide
CID 107317909
3,3,3-trifluoro-N'-hydroxy-2-[(4-methylpentylamino)methyl]propanimidamide
CID 103369753
3,3,3-trifluoro-N'-hydroxy-2-[(2-hydroxypropylamino)methyl]propanimidamide
CID 103369627
3,3,3-trifluoro-2-[(hex-5-ynylamino)methyl]-N'-hydroxypropanimidamide
CID 106213657
3,3,3-trifluoro-N'-hydroxy-2-[(3-methoxypropylamino)methyl]propanimidamide
CID 103369608
3,3,3-trifluoro-N'-hydroxy-2-[(2-methylprop-2-enylamino)methyl]propanimidamide
CID 103370232
3,3,3-trifluoro-N'-hydroxy-2-[(2-methylbutan-2-ylamino)methyl]propanimidamide
CID 103369473
3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-3-methoxypropyl)amino]methyl]propanimidamide
CID 103369872
2-[(2,3-dimethoxypropylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 114100374
3,3,3-trifluoro-N'-hydroxy-2-[(3-methylbutan-2-ylamino)methyl]propanimidamide
CID 103369461
2-[(cyclohexylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369471

Frequently Asked Questions

What is the IUPAC name of 3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide?
The IUPAC name of 3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide (CID 103369640) is 3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide.
What is the SMILES notation for 3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide?
The canonical SMILES for 3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide is NC(=O)CCNCC(C(N)=NO)C(F)(F)F.
What is the InChIKey of 3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide?
The InChIKey is KIMHHBKFZPPRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3N4O2/c8-7(9,10)4(6(12)14-16)3-13-2-1-5(11)15/h4,13,16H,1-3H2,(H2,11,15)(H2,12,14).
What are the key properties of 3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide?
3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide has a molecular weight of 242.20 g/mol, XLogP of -0.62, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide is sourced from PubChem (CID 103369640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).