2,2,2-trifluoro-N-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propyl]acetamide

C12H14F3N3O2 — CID 58507091

IUPAC2,2,2-trifluoro-N-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propyl]acetamide
SMILESCC[C@H](NC(=O)C(F)(F)F)c1ccc(/C(N)=N/O)cc1
InChIInChI=1S/C12H14F3N3O2/c1-2-9(17-11(19)12(13,14)15)7-3-5-8(6-4-7)10(16)18-20/h3-6,9,20H,2H2,1H3,(H2,16,18)(H,17,19)/t9-/m0/s1
InChIKeyKBBXXQMPMSKAEY-VIFPVBQESA-N
MW289.26 g/mol
LogP1.91
Rot. Bonds4

About 2,2,2-trifluoro-N-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propyl]acetamide

2,2,2-trifluoro-N-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propyl]acetamide (PubChem CID 58507091) has the molecular formula C12H14F3N3O2 and a molecular weight of 289.26 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propyl]acetamide
PubChem CID58507091
Molecular FormulaC12H14F3N3O2
Molecular Weight289.26 g/mol
Exact Mass289.10
IUPAC Name2,2,2-trifluoro-N-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propyl]acetamide
SMILESCC[C@H](NC(=O)C(F)(F)F)c1ccc(/C(N)=N/O)cc1
InChIInChI=1S/C12H14F3N3O2/c1-2-9(17-11(19)12(13,14)15)7-3-5-8(6-4-7)10(16)18-20/h3-6,9,20H,2H2,1H3,(H2,16,18)(H,17,19)/t9-/m0/s1
InChIKeyKBBXXQMPMSKAEY-VIFPVBQESA-N
XLogP1.91
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 51.91
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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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propyl]acetamide (CID 58507091) is 2,2,2-trifluoro-N-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propyl]acetamide is CC[C@H](NC(=O)C(F)(F)F)c1ccc(/C(N)=N/O)cc1.
What is the InChIKey of 2,2,2-trifluoro-N-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propyl]acetamide?
The InChIKey is KBBXXQMPMSKAEY-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14F3N3O2/c1-2-9(17-11(19)12(13,14)15)7-3-5-8(6-4-7)10(16)18-20/h3-6,9,20H,2H2,1H3,(H2,16,18)(H,17,19)/t9-/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propyl]acetamide?
2,2,2-trifluoro-N-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propyl]acetamide has a molecular weight of 289.26 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propyl]acetamide is sourced from PubChem (CID 58507091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).