4,4,4-trifluoro-N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]butanamide

C12H20F3N3O2 — CID 77099659

IUPAC4,4,4-trifluoro-N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]butanamide
SMILESNC(=NO)C1(NC(=O)CCC(F)(F)F)CCCCCC1
InChIInChI=1S/C12H20F3N3O2/c13-12(14,15)8-5-9(19)17-11(10(16)18-20)6-3-1-2-4-7-11/h20H,1-8H2,(H2,16,18)(H,17,19)
InChIKeyGBADSTKXIGSZLM-UHFFFAOYSA-N
MW295.31 g/mol
LogP2.28
Rot. Bonds4

About 4,4,4-trifluoro-N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]butanamide

4,4,4-trifluoro-N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]butanamide (PubChem CID 77099659) has the molecular formula C12H20F3N3O2 and a molecular weight of 295.31 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]butanamide
PubChem CID77099659
Molecular FormulaC12H20F3N3O2
Molecular Weight295.31 g/mol
Exact Mass295.15
IUPAC Name4,4,4-trifluoro-N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]butanamide
SMILESNC(=NO)C1(NC(=O)CCC(F)(F)F)CCCCCC1
InChIInChI=1S/C12H20F3N3O2/c13-12(14,15)8-5-9(19)17-11(10(16)18-20)6-3-1-2-4-7-11/h20H,1-8H2,(H2,16,18)(H,17,19)
InChIKeyGBADSTKXIGSZLM-UHFFFAOYSA-N
XLogP2.28
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 52.28
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-[1-(N'-hydroxycarbamimidoyl)cyclopentyl]-3-methoxypropanamide
CID 76946958
3-ethoxy-N-[1-(N'-hydroxycarbamimidoyl)cyclooctyl]propanamide
CID 76947053
2-cyclopropyl-N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]acetamide
CID 76909881
N-[1-(N'-hydroxycarbamimidoyl)cyclooctyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 103940428
N-[1-(N'-hydroxycarbamimidoyl)cyclopentyl]-3-methylpentanamide
CID 104982293
N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]azepane-1-carboxamide
CID 79152834
1,1-diethyl-3-[1-(N'-hydroxycarbamimidoyl)cyclopentyl]urea
CID 79161293
N-[1-[(Z)-N'-hydroxycarbamimidoyl]-4-methylcyclohexyl]butanamide
CID 61132988
2-(3-bromophenyl)-N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]acetamide
CID 76931291
1-(3-aminopropanoylamino)cyclohexane-1-carboxamide
CID 119296087
N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]thiolane-2-carboxamide
CID 77021518
1-[(6-amino-4,4-dimethylhexanoyl)amino]cyclohexane-1-carboxylic acid
CID 65292201

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]butanamide?
The IUPAC name of 4,4,4-trifluoro-N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]butanamide (CID 77099659) is 4,4,4-trifluoro-N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]butanamide.
What is the SMILES notation for 4,4,4-trifluoro-N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]butanamide?
The canonical SMILES for 4,4,4-trifluoro-N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]butanamide is NC(=NO)C1(NC(=O)CCC(F)(F)F)CCCCCC1.
What is the InChIKey of 4,4,4-trifluoro-N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]butanamide?
The InChIKey is GBADSTKXIGSZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O2/c13-12(14,15)8-5-9(19)17-11(10(16)18-20)6-3-1-2-4-7-11/h20H,1-8H2,(H2,16,18)(H,17,19).
What are the key properties of 4,4,4-trifluoro-N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]butanamide?
4,4,4-trifluoro-N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]butanamide has a molecular weight of 295.31 g/mol, XLogP of 2.28, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]butanamide is sourced from PubChem (CID 77099659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).