N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2,2-difluoroacetamide

C11H12F2N2O5 — CID 24998158

IUPACN-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2,2-difluoroacetamide
SMILESO=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(F)F
InChIInChI=1S/C11H12F2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1
InChIKeyFNEJBMHYUJWQSX-RKDXNWHRSA-N
MW290.22 g/mol
LogP0.37
Rot. Bonds6

About N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2,2-difluoroacetamide

N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2,2-difluoroacetamide (PubChem CID 24998158) has the molecular formula C11H12F2N2O5 and a molecular weight of 290.22 g/mol. Its IUPAC name is N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2,2-difluoroacetamide.

Molecular Properties

Compound NameN-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2,2-difluoroacetamide
PubChem CID24998158
Molecular FormulaC11H12F2N2O5
Molecular Weight290.22 g/mol
Exact Mass290.07
IUPAC NameN-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2,2-difluoroacetamide
SMILESO=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(F)F
InChIInChI=1S/C11H12F2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1
InChIKeyFNEJBMHYUJWQSX-RKDXNWHRSA-N
XLogP0.37
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.22
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2,2-difluoroacetamide?
The IUPAC name of N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2,2-difluoroacetamide (CID 24998158) is N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2,2-difluoroacetamide.
What is the SMILES notation for N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2,2-difluoroacetamide?
The canonical SMILES for N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2,2-difluoroacetamide is O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(F)F.
What is the InChIKey of N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2,2-difluoroacetamide?
The InChIKey is FNEJBMHYUJWQSX-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H12F2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1.
What are the key properties of N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2,2-difluoroacetamide?
N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2,2-difluoroacetamide has a molecular weight of 290.22 g/mol, XLogP of 0.37, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2,2-difluoroacetamide is sourced from PubChem (CID 24998158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).