(2R)-2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-isocyanooxybutan-2-amine

C14H13BrF2N4O — CID 123434795

IUPAC(2R)-2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-isocyanooxybutan-2-amine
SMILES[C-]#[N+]OCC(F)(F)[C@](C)(N)c1cnn(-c2cccc(Br)c2)c1
InChIInChI=1S/C14H13BrF2N4O/c1-13(18,14(16,17)9-22-19-2)10-7-20-21(8-10)12-5-3-4-11(15)6-12/h3-8H,9,18H2,1H3/t13-/m1/s1
InChIKeyFIANYXKTNCMTNJ-CYBMUJFWSA-N
MW371.19 g/mol
LogP3.29
Rot. Bonds5

About (2R)-2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-isocyanooxybutan-2-amine

(2R)-2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-isocyanooxybutan-2-amine (PubChem CID 123434795) has the molecular formula C14H13BrF2N4O and a molecular weight of 371.19 g/mol. Its IUPAC name is (2R)-2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-isocyanooxybutan-2-amine.

Molecular Properties

Compound Name(2R)-2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-isocyanooxybutan-2-amine
PubChem CID123434795
Molecular FormulaC14H13BrF2N4O
Molecular Weight371.19 g/mol
Exact Mass370.02
IUPAC Name(2R)-2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-isocyanooxybutan-2-amine
SMILES[C-]#[N+]OCC(F)(F)[C@](C)(N)c1cnn(-c2cccc(Br)c2)c1
InChIInChI=1S/C14H13BrF2N4O/c1-13(18,14(16,17)9-22-19-2)10-7-20-21(8-10)12-5-3-4-11(15)6-12/h3-8H,9,18H2,1H3/t13-/m1/s1
InChIKeyFIANYXKTNCMTNJ-CYBMUJFWSA-N
XLogP3.29
TPSA57.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.19
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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 (2R)-2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-isocyanooxybutan-2-amine?
The IUPAC name of (2R)-2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-isocyanooxybutan-2-amine (CID 123434795) is (2R)-2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-isocyanooxybutan-2-amine.
What is the SMILES notation for (2R)-2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-isocyanooxybutan-2-amine?
The canonical SMILES for (2R)-2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-isocyanooxybutan-2-amine is [C-]#[N+]OCC(F)(F)[C@](C)(N)c1cnn(-c2cccc(Br)c2)c1.
What is the InChIKey of (2R)-2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-isocyanooxybutan-2-amine?
The InChIKey is FIANYXKTNCMTNJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H13BrF2N4O/c1-13(18,14(16,17)9-22-19-2)10-7-20-21(8-10)12-5-3-4-11(15)6-12/h3-8H,9,18H2,1H3/t13-/m1/s1.
What are the key properties of (2R)-2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-isocyanooxybutan-2-amine?
(2R)-2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-isocyanooxybutan-2-amine has a molecular weight of 371.19 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-isocyanooxybutan-2-amine is sourced from PubChem (CID 123434795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).