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

C9H17F3N4O2 — CID 103369867

IUPACN,N-dimethyl-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide
SMILESCC(NCC(C(N)=NO)C(F)(F)F)C(=O)N(C)C
InChIInChI=1S/C9H17F3N4O2/c1-5(8(17)16(2)3)14-4-6(7(13)15-18)9(10,11)12/h5-6,14,18H,4H2,1-3H3,(H2,13,15)
InChIKeyONCIVZCQBWYTSV-UHFFFAOYSA-N
MW270.25 g/mol
LogP-0.02
Rot. Bonds5

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

N,N-dimethyl-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide (PubChem CID 103369867) has the molecular formula C9H17F3N4O2 and a molecular weight of 270.25 g/mol. Its IUPAC name is N,N-dimethyl-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide
PubChem CID103369867
Molecular FormulaC9H17F3N4O2
Molecular Weight270.25 g/mol
Exact Mass270.13
IUPAC NameN,N-dimethyl-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide
SMILESCC(NCC(C(N)=NO)C(F)(F)F)C(=O)N(C)C
InChIInChI=1S/C9H17F3N4O2/c1-5(8(17)16(2)3)14-4-6(7(13)15-18)9(10,11)12/h5-6,14,18H,4H2,1-3H3,(H2,13,15)
InChIKeyONCIVZCQBWYTSV-UHFFFAOYSA-N
XLogP-0.02
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

CID 76923948
CID 76923948
CID 77039356
CID 77039356
CID 77099634
CID 77099634
CID 103310806
CID 103310806
CID 103310820
CID 103310820
CID 103369567
CID 103369567
CID 103369615
CID 103369615
CID 103369616
CID 103369616
CID 103369639
CID 103369639
CID 103369641
CID 103369641
CID 103369644
CID 103369644
CID 103369645
CID 103369645

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide?
The IUPAC name of N,N-dimethyl-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide (CID 103369867) is N,N-dimethyl-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide.
What is the SMILES notation for N,N-dimethyl-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide?
The canonical SMILES for N,N-dimethyl-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide is CC(NCC(C(N)=NO)C(F)(F)F)C(=O)N(C)C.
What is the InChIKey of N,N-dimethyl-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide?
The InChIKey is ONCIVZCQBWYTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N4O2/c1-5(8(17)16(2)3)14-4-6(7(13)15-18)9(10,11)12/h5-6,14,18H,4H2,1-3H3,(H2,13,15).
What are the key properties of N,N-dimethyl-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide?
N,N-dimethyl-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide has a molecular weight of 270.25 g/mol, XLogP of -0.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide is sourced from PubChem (CID 103369867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).