(2R)-3-(3-ethanimidoyl-2-fluorophenyl)-3,3-difluoro-2-methylpropane-1,2-diol

C12H14F3NO2 — CID 156547570

IUPAC(2R)-3-(3-ethanimidoyl-2-fluorophenyl)-3,3-difluoro-2-methylpropane-1,2-diol
SMILES[H]/N=C(\C)c1cccc(C(F)(F)[C@](C)(O)CO)c1F
InChIInChI=1S/C12H14F3NO2/c1-7(16)8-4-3-5-9(10(8)13)12(14,15)11(2,18)6-17/h3-5,16-18H,6H2,1-2H3/b16-7+/t11-/m1/s1
InChIKeyDUCUPZICISNFND-PFJSLNBISA-N
MW261.24 g/mol
LogP2.05
Rot. Bonds4

About (2R)-3-(3-ethanimidoyl-2-fluorophenyl)-3,3-difluoro-2-methylpropane-1,2-diol

(2R)-3-(3-ethanimidoyl-2-fluorophenyl)-3,3-difluoro-2-methylpropane-1,2-diol (PubChem CID 156547570) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is (2R)-3-(3-ethanimidoyl-2-fluorophenyl)-3,3-difluoro-2-methylpropane-1,2-diol.

Molecular Properties

Compound Name(2R)-3-(3-ethanimidoyl-2-fluorophenyl)-3,3-difluoro-2-methylpropane-1,2-diol
PubChem CID156547570
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Name(2R)-3-(3-ethanimidoyl-2-fluorophenyl)-3,3-difluoro-2-methylpropane-1,2-diol
SMILES[H]/N=C(\C)c1cccc(C(F)(F)[C@](C)(O)CO)c1F
InChIInChI=1S/C12H14F3NO2/c1-7(16)8-4-3-5-9(10(8)13)12(14,15)11(2,18)6-17/h3-5,16-18H,6H2,1-2H3/b16-7+/t11-/m1/s1
InChIKeyDUCUPZICISNFND-PFJSLNBISA-N
XLogP2.05
TPSA64.31 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(3-ethanimidoyl-2-fluorophenyl)-3,3-difluoro-2-methylpropane-1,2-diol?
The IUPAC name of (2R)-3-(3-ethanimidoyl-2-fluorophenyl)-3,3-difluoro-2-methylpropane-1,2-diol (CID 156547570) is (2R)-3-(3-ethanimidoyl-2-fluorophenyl)-3,3-difluoro-2-methylpropane-1,2-diol.
What is the SMILES notation for (2R)-3-(3-ethanimidoyl-2-fluorophenyl)-3,3-difluoro-2-methylpropane-1,2-diol?
The canonical SMILES for (2R)-3-(3-ethanimidoyl-2-fluorophenyl)-3,3-difluoro-2-methylpropane-1,2-diol is [H]/N=C(\C)c1cccc(C(F)(F)[C@](C)(O)CO)c1F.
What is the InChIKey of (2R)-3-(3-ethanimidoyl-2-fluorophenyl)-3,3-difluoro-2-methylpropane-1,2-diol?
The InChIKey is DUCUPZICISNFND-PFJSLNBISA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-7(16)8-4-3-5-9(10(8)13)12(14,15)11(2,18)6-17/h3-5,16-18H,6H2,1-2H3/b16-7+/t11-/m1/s1.
What are the key properties of (2R)-3-(3-ethanimidoyl-2-fluorophenyl)-3,3-difluoro-2-methylpropane-1,2-diol?
(2R)-3-(3-ethanimidoyl-2-fluorophenyl)-3,3-difluoro-2-methylpropane-1,2-diol has a molecular weight of 261.24 g/mol, XLogP of 2.05, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(3-ethanimidoyl-2-fluorophenyl)-3,3-difluoro-2-methylpropane-1,2-diol is sourced from PubChem (CID 156547570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).