(2R,3R)-3-fluoro-2-(2-fluorophenyl)-4-(isocyanomethoxy)butan-2-amine

C12H14F2N2O — CID 58563103

IUPAC(2R,3R)-3-fluoro-2-(2-fluorophenyl)-4-(isocyanomethoxy)butan-2-amine
SMILES[C-]#[N+]COC[C@H](F)[C@](C)(N)c1ccccc1F
InChIInChI=1S/C12H14F2N2O/c1-12(15,11(14)7-17-8-16-2)9-5-3-4-6-10(9)13/h3-6,11H,7-8,15H2,1H3/t11-,12+/m0/s1
InChIKeyABNMZSSNBCEPDB-NWDGAFQWSA-N
MW240.25 g/mol
LogP2.23
Rot. Bonds5

About (2R,3R)-3-fluoro-2-(2-fluorophenyl)-4-(isocyanomethoxy)butan-2-amine

(2R,3R)-3-fluoro-2-(2-fluorophenyl)-4-(isocyanomethoxy)butan-2-amine (PubChem CID 58563103) has the molecular formula C12H14F2N2O and a molecular weight of 240.25 g/mol. Its IUPAC name is (2R,3R)-3-fluoro-2-(2-fluorophenyl)-4-(isocyanomethoxy)butan-2-amine.

Molecular Properties

Compound Name(2R,3R)-3-fluoro-2-(2-fluorophenyl)-4-(isocyanomethoxy)butan-2-amine
PubChem CID58563103
Molecular FormulaC12H14F2N2O
Molecular Weight240.25 g/mol
Exact Mass240.11
IUPAC Name(2R,3R)-3-fluoro-2-(2-fluorophenyl)-4-(isocyanomethoxy)butan-2-amine
SMILES[C-]#[N+]COC[C@H](F)[C@](C)(N)c1ccccc1F
InChIInChI=1S/C12H14F2N2O/c1-12(15,11(14)7-17-8-16-2)9-5-3-4-6-10(9)13/h3-6,11H,7-8,15H2,1H3/t11-,12+/m0/s1
InChIKeyABNMZSSNBCEPDB-NWDGAFQWSA-N
XLogP2.23
TPSA39.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-fluoro-2-(2-fluorophenyl)-4-(isocyanomethoxy)butan-2-amine?
The IUPAC name of (2R,3R)-3-fluoro-2-(2-fluorophenyl)-4-(isocyanomethoxy)butan-2-amine (CID 58563103) is (2R,3R)-3-fluoro-2-(2-fluorophenyl)-4-(isocyanomethoxy)butan-2-amine.
What is the SMILES notation for (2R,3R)-3-fluoro-2-(2-fluorophenyl)-4-(isocyanomethoxy)butan-2-amine?
The canonical SMILES for (2R,3R)-3-fluoro-2-(2-fluorophenyl)-4-(isocyanomethoxy)butan-2-amine is [C-]#[N+]COC[C@H](F)[C@](C)(N)c1ccccc1F.
What is the InChIKey of (2R,3R)-3-fluoro-2-(2-fluorophenyl)-4-(isocyanomethoxy)butan-2-amine?
The InChIKey is ABNMZSSNBCEPDB-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H14F2N2O/c1-12(15,11(14)7-17-8-16-2)9-5-3-4-6-10(9)13/h3-6,11H,7-8,15H2,1H3/t11-,12+/m0/s1.
What are the key properties of (2R,3R)-3-fluoro-2-(2-fluorophenyl)-4-(isocyanomethoxy)butan-2-amine?
(2R,3R)-3-fluoro-2-(2-fluorophenyl)-4-(isocyanomethoxy)butan-2-amine has a molecular weight of 240.25 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-fluoro-2-(2-fluorophenyl)-4-(isocyanomethoxy)butan-2-amine is sourced from PubChem (CID 58563103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).