1-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide

C9H14F3N3O2 — CID 76919853

IUPAC1-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide
SMILESNC(=NO)C1(C(=O)NCC(F)(F)F)CCCC1
InChIInChI=1S/C9H14F3N3O2/c10-9(11,12)5-14-7(16)8(6(13)15-17)3-1-2-4-8/h17H,1-5H2,(H2,13,15)(H,14,16)
InChIKeyWMQHPQFMWHSDRL-UHFFFAOYSA-N
MW253.22 g/mol
LogP0.97
Rot. Bonds3

About 1-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide

1-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide (PubChem CID 76919853) has the molecular formula C9H14F3N3O2 and a molecular weight of 253.22 g/mol. Its IUPAC name is 1-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide
PubChem CID76919853
Molecular FormulaC9H14F3N3O2
Molecular Weight253.22 g/mol
Exact Mass253.10
IUPAC Name1-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide
SMILESNC(=NO)C1(C(=O)NCC(F)(F)F)CCCC1
InChIInChI=1S/C9H14F3N3O2/c10-9(11,12)5-14-7(16)8(6(13)15-17)3-1-2-4-8/h17H,1-5H2,(H2,13,15)(H,14,16)
InChIKeyWMQHPQFMWHSDRL-UHFFFAOYSA-N
XLogP0.97
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 50.97
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 1-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide?
The IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide (CID 76919853) is 1-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide.
What is the SMILES notation for 1-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide?
The canonical SMILES for 1-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide is NC(=NO)C1(C(=O)NCC(F)(F)F)CCCC1.
What is the InChIKey of 1-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide?
The InChIKey is WMQHPQFMWHSDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O2/c10-9(11,12)5-14-7(16)8(6(13)15-17)3-1-2-4-8/h17H,1-5H2,(H2,13,15)(H,14,16).
What are the key properties of 1-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide?
1-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide has a molecular weight of 253.22 g/mol, XLogP of 0.97, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 76919853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).