(2R)-2-hydroxy-3-iodo-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide

C12H10F3IN2O2 — CID 59903838

IUPAC(2R)-2-hydroxy-3-iodo-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
SMILES[C-]#[N+]c1ccc(NC(=O)[C@@](C)(O)CI)cc1C(F)(F)F
InChIInChI=1S/C12H10F3IN2O2/c1-11(20,6-16)10(19)18-7-3-4-9(17-2)8(5-7)12(13,14)15/h3-5,20H,6H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyGXMUSAJKLIQORD-NSHDSACASA-N
MW398.12 g/mol
LogP3.38
Rot. Bonds3

About (2R)-2-hydroxy-3-iodo-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide

(2R)-2-hydroxy-3-iodo-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide (PubChem CID 59903838) has the molecular formula C12H10F3IN2O2 and a molecular weight of 398.12 g/mol. Its IUPAC name is (2R)-2-hydroxy-3-iodo-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide.

Molecular Properties

Compound Name(2R)-2-hydroxy-3-iodo-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
PubChem CID59903838
Molecular FormulaC12H10F3IN2O2
Molecular Weight398.12 g/mol
Exact Mass397.97
IUPAC Name(2R)-2-hydroxy-3-iodo-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
SMILES[C-]#[N+]c1ccc(NC(=O)[C@@](C)(O)CI)cc1C(F)(F)F
InChIInChI=1S/C12H10F3IN2O2/c1-11(20,6-16)10(19)18-7-3-4-9(17-2)8(5-7)12(13,14)15/h3-5,20H,6H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyGXMUSAJKLIQORD-NSHDSACASA-N
XLogP3.38
TPSA53.69 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.12
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-bromo-2-hydroxy-2-methyl-N-[4-(113C)methylidyne(15N)azaniumyl-3-(trifluoromethyl)phenyl]propanamide
CID 59140696
(2S)-3-(4-acetamidoanilino)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 58618825
ethane;(2S)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-4-pyridin-3-ylbutanamide
CID 90810434
fluoromethane;(2R)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-(4-isothiocyanatophenoxy)-2-methylpropanamide
CID 161329776
[4-[(2R)-2-hydroxy-3-[4-isocyano-3-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl]sulfonylphenyl]-propyltin
CID 59903816
(2S)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-(4-isothiocyanatophenyl)sulfonyl-2-methylpropanamide
CID 58601425
(2R)-3-bromo-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide;(2R)-3-bromo-2-hydroxy-2-methylpropanoic acid;bis((2R)-3-bromo-2-hydroxy-2-methylpropanoyl chloride);4-isocyano-3-(trifluoromethyl)aniline;methane
CID 157086431
chloromethane;(2S)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-(4-isothiocyanatophenyl)sulfonyl-2-methylpropanamide
CID 157445170
(2S)-N-(3-chloro-4-isocyanophenyl)-2-hydroxy-2-methylbutanamide;methane
CID 160756711
3-[2-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]phenyl]sulfonyl-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 59637679
(2R)-N-(3-chloro-4-isocyanophenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 123406953
sodium;4-fluorobenzenesulfinate;3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide;N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyloxirane-2-carboxamide
CID 161121599

Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-3-iodo-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide?
The IUPAC name of (2R)-2-hydroxy-3-iodo-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide (CID 59903838) is (2R)-2-hydroxy-3-iodo-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide.
What is the SMILES notation for (2R)-2-hydroxy-3-iodo-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide?
The canonical SMILES for (2R)-2-hydroxy-3-iodo-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide is [C-]#[N+]c1ccc(NC(=O)[C@@](C)(O)CI)cc1C(F)(F)F.
What is the InChIKey of (2R)-2-hydroxy-3-iodo-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide?
The InChIKey is GXMUSAJKLIQORD-NSHDSACASA-N. The full InChI is InChI=1S/C12H10F3IN2O2/c1-11(20,6-16)10(19)18-7-3-4-9(17-2)8(5-7)12(13,14)15/h3-5,20H,6H2,1H3,(H,18,19)/t11-/m0/s1.
What are the key properties of (2R)-2-hydroxy-3-iodo-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide?
(2R)-2-hydroxy-3-iodo-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide has a molecular weight of 398.12 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-3-iodo-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide is sourced from PubChem (CID 59903838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).