fluoromethane;(2R)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-(4-isothiocyanatophenoxy)-2-methylpropanamide

C20H17F4N3O3S — CID 161329776

IUPACfluoromethane;(2R)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-(4-isothiocyanatophenoxy)-2-methylpropanamide
SMILESCF.[C-]#[N+]c1ccc(NC(=O)[C@](C)(O)COc2ccc(N=C=S)cc2)cc1C(F)(F)F
InChIInChI=1S/C19H14F3N3O3S.CH3F/c1-18(27,10-28-14-6-3-12(4-7-14)24-11-29)17(26)25-13-5-8-16(23-2)15(9-13)19(20,21)22;1-2/h3-9,27H,10H2,1H3,(H,25,26);1H3/t18-;/m1./s1
InChIKeyVLGNBRBLONJWGH-GMUIIQOCSA-N
MW455.43 g/mol
LogP5.34
Rot. Bonds6

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

fluoromethane;(2R)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-(4-isothiocyanatophenoxy)-2-methylpropanamide (PubChem CID 161329776) has the molecular formula C20H17F4N3O3S and a molecular weight of 455.43 g/mol. Its IUPAC name is fluoromethane;(2R)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-(4-isothiocyanatophenoxy)-2-methylpropanamide.

Molecular Properties

Compound Namefluoromethane;(2R)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-(4-isothiocyanatophenoxy)-2-methylpropanamide
PubChem CID161329776
Molecular FormulaC20H17F4N3O3S
Molecular Weight455.43 g/mol
Exact Mass455.09
IUPAC Namefluoromethane;(2R)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-(4-isothiocyanatophenoxy)-2-methylpropanamide
SMILESCF.[C-]#[N+]c1ccc(NC(=O)[C@](C)(O)COc2ccc(N=C=S)cc2)cc1C(F)(F)F
InChIInChI=1S/C19H14F3N3O3S.CH3F/c1-18(27,10-28-14-6-3-12(4-7-14)24-11-29)17(26)25-13-5-8-16(23-2)15(9-13)19(20,21)22;1-2/h3-9,27H,10H2,1H3,(H,25,26);1H3/t18-;/m1./s1
InChIKeyVLGNBRBLONJWGH-GMUIIQOCSA-N
XLogP5.34
TPSA75.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.43
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-(4-isothiocyanatophenyl)sulfonyl-2-methylpropanamide
CID 58601425
chloromethane;(2S)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-(4-isothiocyanatophenyl)sulfonyl-2-methylpropanamide
CID 157445170
(2R)-2-hydroxy-3-iodo-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 59903838
(2R)-3-bromo-2-hydroxy-2-methyl-N-[4-(113C)methylidyne(15N)azaniumyl-3-(trifluoromethyl)phenyl]propanamide
CID 59140696
(2S)-N-(3-chloro-4-(113C)methylidyne(15N)azaniumylphenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide
CID 59140709
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide
CID 71022253
(2S)-3-(4-acetamidoanilino)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 58618825
(2S)-2-hydroxy-3-(4-isothiocyanatoanilino)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 23648215
(2S)-3-(4-fluorophenoxy)-2-hydroxy-2-methyl-N-[4-nitroso-3-(trifluoromethyl)phenyl]propanamide
CID 142885807
2-hydroxy-2-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-3-phenoxypropanamide
CID 23572084
(2S)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methyl-3-phenoxypropanamide
CID 157266383
3-(4-chlorophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 67311921

Frequently Asked Questions

What is the IUPAC name of fluoromethane;(2R)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-(4-isothiocyanatophenoxy)-2-methylpropanamide?
The IUPAC name of fluoromethane;(2R)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-(4-isothiocyanatophenoxy)-2-methylpropanamide (CID 161329776) is fluoromethane;(2R)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-(4-isothiocyanatophenoxy)-2-methylpropanamide.
What is the SMILES notation for fluoromethane;(2R)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-(4-isothiocyanatophenoxy)-2-methylpropanamide?
The canonical SMILES for fluoromethane;(2R)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-(4-isothiocyanatophenoxy)-2-methylpropanamide is CF.[C-]#[N+]c1ccc(NC(=O)[C@](C)(O)COc2ccc(N=C=S)cc2)cc1C(F)(F)F.
What is the InChIKey of fluoromethane;(2R)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-(4-isothiocyanatophenoxy)-2-methylpropanamide?
The InChIKey is VLGNBRBLONJWGH-GMUIIQOCSA-N. The full InChI is InChI=1S/C19H14F3N3O3S.CH3F/c1-18(27,10-28-14-6-3-12(4-7-14)24-11-29)17(26)25-13-5-8-16(23-2)15(9-13)19(20,21)22;1-2/h3-9,27H,10H2,1H3,(H,25,26);1H3/t18-;/m1./s1.
What are the key properties of fluoromethane;(2R)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-(4-isothiocyanatophenoxy)-2-methylpropanamide?
fluoromethane;(2R)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-(4-isothiocyanatophenoxy)-2-methylpropanamide has a molecular weight of 455.43 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for fluoromethane;(2R)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-(4-isothiocyanatophenoxy)-2-methylpropanamide is sourced from PubChem (CID 161329776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).