N-cyano-N'-[(3S,4R)-6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]propanimidamide

C15H18FN3O2 — CID 15042139

IUPACN-cyano-N'-[(3S,4R)-6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]propanimidamide
SMILESCC/C(=N\[C@@H]1c2cc(F)ccc2OC(C)(C)[C@H]1O)NC#N
InChIInChI=1S/C15H18FN3O2/c1-4-12(18-8-17)19-13-10-7-9(16)5-6-11(10)21-15(2,3)14(13)20/h5-7,13-14,20H,4H2,1-3H3,(H,18,19)/t13-,14+/m1/s1
InChIKeyAWFDFBOWFIGOMW-KGLIPLIRSA-N
MW291.33 g/mol
LogP2.28
Rot. Bonds2

About N-cyano-N'-[(3S,4R)-6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]propanimidamide

N-cyano-N'-[(3S,4R)-6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]propanimidamide (PubChem CID 15042139) has the molecular formula C15H18FN3O2 and a molecular weight of 291.33 g/mol. Its IUPAC name is N-cyano-N'-[(3S,4R)-6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]propanimidamide.

Molecular Properties

Compound NameN-cyano-N'-[(3S,4R)-6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]propanimidamide
PubChem CID15042139
Molecular FormulaC15H18FN3O2
Molecular Weight291.33 g/mol
Exact Mass291.14
IUPAC NameN-cyano-N'-[(3S,4R)-6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]propanimidamide
SMILESCC/C(=N\[C@@H]1c2cc(F)ccc2OC(C)(C)[C@H]1O)NC#N
InChIInChI=1S/C15H18FN3O2/c1-4-12(18-8-17)19-13-10-7-9(16)5-6-11(10)21-15(2,3)14(13)20/h5-7,13-14,20H,4H2,1-3H3,(H,18,19)/t13-,14+/m1/s1
InChIKeyAWFDFBOWFIGOMW-KGLIPLIRSA-N
XLogP2.28
TPSA77.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyano-N'-[(3S,4R)-6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]propanimidamide?
The IUPAC name of N-cyano-N'-[(3S,4R)-6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]propanimidamide (CID 15042139) is N-cyano-N'-[(3S,4R)-6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]propanimidamide.
What is the SMILES notation for N-cyano-N'-[(3S,4R)-6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]propanimidamide?
The canonical SMILES for N-cyano-N'-[(3S,4R)-6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]propanimidamide is CC/C(=N\[C@@H]1c2cc(F)ccc2OC(C)(C)[C@H]1O)NC#N.
What is the InChIKey of N-cyano-N'-[(3S,4R)-6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]propanimidamide?
The InChIKey is AWFDFBOWFIGOMW-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H18FN3O2/c1-4-12(18-8-17)19-13-10-7-9(16)5-6-11(10)21-15(2,3)14(13)20/h5-7,13-14,20H,4H2,1-3H3,(H,18,19)/t13-,14+/m1/s1.
What are the key properties of N-cyano-N'-[(3S,4R)-6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]propanimidamide?
N-cyano-N'-[(3S,4R)-6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]propanimidamide has a molecular weight of 291.33 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-N'-[(3S,4R)-6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]propanimidamide is sourced from PubChem (CID 15042139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).