[(3R)-3-amino-3-[1-(3-bromophenyl)pyrazol-4-yl]-2,2-difluorobutyl] cyanate

C14H13BrF2N4O — CID 71008528

IUPAC[(3R)-3-amino-3-[1-(3-bromophenyl)pyrazol-4-yl]-2,2-difluorobutyl] cyanate
SMILESC[C@@](N)(c1cnn(-c2cccc(Br)c2)c1)C(F)(F)COC#N
InChIInChI=1S/C14H13BrF2N4O/c1-13(19,14(16,17)8-22-9-18)10-6-20-21(7-10)12-4-2-3-11(15)5-12/h2-7H,8,19H2,1H3/t13-/m1/s1
InChIKeyMNKYBJLHOSVMOL-CYBMUJFWSA-N
MW371.19 g/mol
LogP2.94
Rot. Bonds5

About [(3R)-3-amino-3-[1-(3-bromophenyl)pyrazol-4-yl]-2,2-difluorobutyl] cyanate

[(3R)-3-amino-3-[1-(3-bromophenyl)pyrazol-4-yl]-2,2-difluorobutyl] cyanate (PubChem CID 71008528) has the molecular formula C14H13BrF2N4O and a molecular weight of 371.19 g/mol. Its IUPAC name is [(3R)-3-amino-3-[1-(3-bromophenyl)pyrazol-4-yl]-2,2-difluorobutyl] cyanate.

Molecular Properties

Compound Name[(3R)-3-amino-3-[1-(3-bromophenyl)pyrazol-4-yl]-2,2-difluorobutyl] cyanate
PubChem CID71008528
Molecular FormulaC14H13BrF2N4O
Molecular Weight371.19 g/mol
Exact Mass370.02
IUPAC Name[(3R)-3-amino-3-[1-(3-bromophenyl)pyrazol-4-yl]-2,2-difluorobutyl] cyanate
SMILESC[C@@](N)(c1cnn(-c2cccc(Br)c2)c1)C(F)(F)COC#N
InChIInChI=1S/C14H13BrF2N4O/c1-13(19,14(16,17)8-22-9-18)10-6-20-21(7-10)12-4-2-3-11(15)5-12/h2-7H,8,19H2,1H3/t13-/m1/s1
InChIKeyMNKYBJLHOSVMOL-CYBMUJFWSA-N
XLogP2.94
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.19
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-amino-3-[1-(3-bromophenyl)pyrazol-4-yl]-2,2-difluorobutyl] cyanate?
The IUPAC name of [(3R)-3-amino-3-[1-(3-bromophenyl)pyrazol-4-yl]-2,2-difluorobutyl] cyanate (CID 71008528) is [(3R)-3-amino-3-[1-(3-bromophenyl)pyrazol-4-yl]-2,2-difluorobutyl] cyanate.
What is the SMILES notation for [(3R)-3-amino-3-[1-(3-bromophenyl)pyrazol-4-yl]-2,2-difluorobutyl] cyanate?
The canonical SMILES for [(3R)-3-amino-3-[1-(3-bromophenyl)pyrazol-4-yl]-2,2-difluorobutyl] cyanate is C[C@@](N)(c1cnn(-c2cccc(Br)c2)c1)C(F)(F)COC#N.
What is the InChIKey of [(3R)-3-amino-3-[1-(3-bromophenyl)pyrazol-4-yl]-2,2-difluorobutyl] cyanate?
The InChIKey is MNKYBJLHOSVMOL-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H13BrF2N4O/c1-13(19,14(16,17)8-22-9-18)10-6-20-21(7-10)12-4-2-3-11(15)5-12/h2-7H,8,19H2,1H3/t13-/m1/s1.
What are the key properties of [(3R)-3-amino-3-[1-(3-bromophenyl)pyrazol-4-yl]-2,2-difluorobutyl] cyanate?
[(3R)-3-amino-3-[1-(3-bromophenyl)pyrazol-4-yl]-2,2-difluorobutyl] cyanate has a molecular weight of 371.19 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-amino-3-[1-(3-bromophenyl)pyrazol-4-yl]-2,2-difluorobutyl] cyanate is sourced from PubChem (CID 71008528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).