(1R,5R,6S)-3-(3-fluorophenyl)-N'-hydroxybicyclo[3.1.0]hex-2-ene-6-carboximidamide

C13H13FN2O — CID 142421761

IUPAC(1R,5R,6S)-3-(3-fluorophenyl)-N'-hydroxybicyclo[3.1.0]hex-2-ene-6-carboximidamide
SMILESN/C(=N\O)[C@@H]1[C@H]2C=C(c3cccc(F)c3)C[C@H]21
InChIInChI=1S/C13H13FN2O/c14-9-3-1-2-7(4-9)8-5-10-11(6-8)12(10)13(15)16-17/h1-5,10-12,17H,6H2,(H2,15,16)/t10-,11+,12+/m0/s1
InChIKeyOZSQABZUHWZPED-QJPTWQEYSA-N
MW232.26 g/mol
LogP2.22
Rot. Bonds2

About (1R,5R,6S)-3-(3-fluorophenyl)-N'-hydroxybicyclo[3.1.0]hex-2-ene-6-carboximidamide

(1R,5R,6S)-3-(3-fluorophenyl)-N'-hydroxybicyclo[3.1.0]hex-2-ene-6-carboximidamide (PubChem CID 142421761) has the molecular formula C13H13FN2O and a molecular weight of 232.26 g/mol. Its IUPAC name is (1R,5R,6S)-3-(3-fluorophenyl)-N'-hydroxybicyclo[3.1.0]hex-2-ene-6-carboximidamide.

Molecular Properties

Compound Name(1R,5R,6S)-3-(3-fluorophenyl)-N'-hydroxybicyclo[3.1.0]hex-2-ene-6-carboximidamide
PubChem CID142421761
Molecular FormulaC13H13FN2O
Molecular Weight232.26 g/mol
Exact Mass232.10
IUPAC Name(1R,5R,6S)-3-(3-fluorophenyl)-N'-hydroxybicyclo[3.1.0]hex-2-ene-6-carboximidamide
SMILESN/C(=N\O)[C@@H]1[C@H]2C=C(c3cccc(F)c3)C[C@H]21
InChIInChI=1S/C13H13FN2O/c14-9-3-1-2-7(4-9)8-5-10-11(6-8)12(10)13(15)16-17/h1-5,10-12,17H,6H2,(H2,15,16)/t10-,11+,12+/m0/s1
InChIKeyOZSQABZUHWZPED-QJPTWQEYSA-N
XLogP2.22
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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tert-butyl 7-(3-fluorophenyl)-3-azabicyclo[3.3.1]non-6-ene-3-carboxylate
CID 59826713
tert-butyl 3-(3-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972526
3-(3-fluorophenyl)-2,4-dimethylcyclobutan-1-ol
CID 114873260
2-[[3-(3-fluorophenyl)phenyl]methylideneamino]guanidine
CID 168590584
tert-butyl 7-(3-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171972434
2-(3-fluorophenyl)piperidine-1-carboxamide
CID 141445896
1-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-2-methylguanidine
CID 122082343

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6S)-3-(3-fluorophenyl)-N'-hydroxybicyclo[3.1.0]hex-2-ene-6-carboximidamide?
The IUPAC name of (1R,5R,6S)-3-(3-fluorophenyl)-N'-hydroxybicyclo[3.1.0]hex-2-ene-6-carboximidamide (CID 142421761) is (1R,5R,6S)-3-(3-fluorophenyl)-N'-hydroxybicyclo[3.1.0]hex-2-ene-6-carboximidamide.
What is the SMILES notation for (1R,5R,6S)-3-(3-fluorophenyl)-N'-hydroxybicyclo[3.1.0]hex-2-ene-6-carboximidamide?
The canonical SMILES for (1R,5R,6S)-3-(3-fluorophenyl)-N'-hydroxybicyclo[3.1.0]hex-2-ene-6-carboximidamide is N/C(=N\O)[C@@H]1[C@H]2C=C(c3cccc(F)c3)C[C@H]21.
What is the InChIKey of (1R,5R,6S)-3-(3-fluorophenyl)-N'-hydroxybicyclo[3.1.0]hex-2-ene-6-carboximidamide?
The InChIKey is OZSQABZUHWZPED-QJPTWQEYSA-N. The full InChI is InChI=1S/C13H13FN2O/c14-9-3-1-2-7(4-9)8-5-10-11(6-8)12(10)13(15)16-17/h1-5,10-12,17H,6H2,(H2,15,16)/t10-,11+,12+/m0/s1.
What are the key properties of (1R,5R,6S)-3-(3-fluorophenyl)-N'-hydroxybicyclo[3.1.0]hex-2-ene-6-carboximidamide?
(1R,5R,6S)-3-(3-fluorophenyl)-N'-hydroxybicyclo[3.1.0]hex-2-ene-6-carboximidamide has a molecular weight of 232.26 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6S)-3-(3-fluorophenyl)-N'-hydroxybicyclo[3.1.0]hex-2-ene-6-carboximidamide is sourced from PubChem (CID 142421761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).