1-(fluoromethyl)cyclopropane-1-carbonitrile;1-(fluoromethyl)-N'-hydroxycyclopropane-1-carboximidamide

C10H15F2N3O — CID 172950016

IUPAC1-(fluoromethyl)cyclopropane-1-carbonitrile;1-(fluoromethyl)-N'-hydroxycyclopropane-1-carboximidamide
SMILESN#CC1(CF)CC1.N/C(=N/O)C1(CF)CC1
InChIInChI=1S/C5H9FN2O.C5H6FN/c6-3-5(1-2-5)4(7)8-9;6-3-5(4-7)1-2-5/h9H,1-3H2,(H2,7,8);1-3H2
InChIKeyRDPUPXHEHKHPKW-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.74
Rot. Bonds3

About 1-(fluoromethyl)cyclopropane-1-carbonitrile;1-(fluoromethyl)-N'-hydroxycyclopropane-1-carboximidamide

1-(fluoromethyl)cyclopropane-1-carbonitrile;1-(fluoromethyl)-N'-hydroxycyclopropane-1-carboximidamide (PubChem CID 172950016) has the molecular formula C10H15F2N3O and a molecular weight of 231.25 g/mol. Its IUPAC name is 1-(fluoromethyl)cyclopropane-1-carbonitrile;1-(fluoromethyl)-N'-hydroxycyclopropane-1-carboximidamide.

Molecular Properties

Compound Name1-(fluoromethyl)cyclopropane-1-carbonitrile;1-(fluoromethyl)-N'-hydroxycyclopropane-1-carboximidamide
PubChem CID172950016
Molecular FormulaC10H15F2N3O
Molecular Weight231.25 g/mol
Exact Mass231.12
IUPAC Name1-(fluoromethyl)cyclopropane-1-carbonitrile;1-(fluoromethyl)-N'-hydroxycyclopropane-1-carboximidamide
SMILESN#CC1(CF)CC1.N/C(=N/O)C1(CF)CC1
InChIInChI=1S/C5H9FN2O.C5H6FN/c6-3-5(1-2-5)4(7)8-9;6-3-5(4-7)1-2-5/h9H,1-3H2,(H2,7,8);1-3H2
InChIKeyRDPUPXHEHKHPKW-UHFFFAOYSA-N
XLogP1.74
TPSA82.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.74
H-Bond Donors ≤ 52
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-(fluoromethyl)cyclopropane-1-carbonitrile;1-(fluoromethyl)-N'-hydroxycyclopropane-1-carboximidamide?
The IUPAC name of 1-(fluoromethyl)cyclopropane-1-carbonitrile;1-(fluoromethyl)-N'-hydroxycyclopropane-1-carboximidamide (CID 172950016) is 1-(fluoromethyl)cyclopropane-1-carbonitrile;1-(fluoromethyl)-N'-hydroxycyclopropane-1-carboximidamide.
What is the SMILES notation for 1-(fluoromethyl)cyclopropane-1-carbonitrile;1-(fluoromethyl)-N'-hydroxycyclopropane-1-carboximidamide?
The canonical SMILES for 1-(fluoromethyl)cyclopropane-1-carbonitrile;1-(fluoromethyl)-N'-hydroxycyclopropane-1-carboximidamide is N#CC1(CF)CC1.N/C(=N/O)C1(CF)CC1.
What is the InChIKey of 1-(fluoromethyl)cyclopropane-1-carbonitrile;1-(fluoromethyl)-N'-hydroxycyclopropane-1-carboximidamide?
The InChIKey is RDPUPXHEHKHPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9FN2O.C5H6FN/c6-3-5(1-2-5)4(7)8-9;6-3-5(4-7)1-2-5/h9H,1-3H2,(H2,7,8);1-3H2.
What are the key properties of 1-(fluoromethyl)cyclopropane-1-carbonitrile;1-(fluoromethyl)-N'-hydroxycyclopropane-1-carboximidamide?
1-(fluoromethyl)cyclopropane-1-carbonitrile;1-(fluoromethyl)-N'-hydroxycyclopropane-1-carboximidamide has a molecular weight of 231.25 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(fluoromethyl)cyclopropane-1-carbonitrile;1-(fluoromethyl)-N'-hydroxycyclopropane-1-carboximidamide is sourced from PubChem (CID 172950016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).