N-[3-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-4-fluorophenyl]-2,2,2-trifluoroacetamide

C14H16F4N2O2S — CID 154043890

IUPACN-[3-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-4-fluorophenyl]-2,2,2-trifluoroacetamide
SMILESCC(=N[S@](=O)C(C)(C)C)c1cc(NC(=O)C(F)(F)F)ccc1F
InChIInChI=1S/C14H16F4N2O2S/c1-8(20-23(22)13(2,3)4)10-7-9(5-6-11(10)15)19-12(21)14(16,17)18/h5-7H,1-4H3,(H,19,21)/t23-/m1/s1
InChIKeyWTMNWNLIEJJQRU-HSZRJFAPSA-N
MW352.35 g/mol
LogP3.60
Rot. Bonds3

About N-[3-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-4-fluorophenyl]-2,2,2-trifluoroacetamide

N-[3-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-4-fluorophenyl]-2,2,2-trifluoroacetamide (PubChem CID 154043890) has the molecular formula C14H16F4N2O2S and a molecular weight of 352.35 g/mol. Its IUPAC name is N-[3-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-4-fluorophenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-4-fluorophenyl]-2,2,2-trifluoroacetamide
PubChem CID154043890
Molecular FormulaC14H16F4N2O2S
Molecular Weight352.35 g/mol
Exact Mass352.09
IUPAC NameN-[3-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-4-fluorophenyl]-2,2,2-trifluoroacetamide
SMILESCC(=N[S@](=O)C(C)(C)C)c1cc(NC(=O)C(F)(F)F)ccc1F
InChIInChI=1S/C14H16F4N2O2S/c1-8(20-23(22)13(2,3)4)10-7-9(5-6-11(10)15)19-12(21)14(16,17)18/h5-7H,1-4H3,(H,19,21)/t23-/m1/s1
InChIKeyWTMNWNLIEJJQRU-HSZRJFAPSA-N
XLogP3.60
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-bromo-2-methylpropanoyl)amino]-2-fluorobenzoic acid
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CID 155265401
2,2,2-trifluoro-N-[4-fluoro-3-(methanesulfonamido)phenyl]acetamide
CID 62732998
N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylpropanamide
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CID 52774182
2,2,2-trifluoro-N-(3-fluoro-4-methylsulfanylphenyl)acetamide
CID 142667086
2,2,2-trifluoro-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetamide
CID 5013683
2,2,2-trifluoro-N-[4-fluoro-3-[(2S)-4-hydroxy-4-methyl-2-[[(R)-methylsulfinyl]amino]pentan-2-yl]phenyl]acetamide
CID 59250543
N-(3-acetamidophenyl)-2,2,2-trifluoroacetamide
CID 895724
N,N'-bis(3,4-difluorophenyl)-2,2-dimethylpropanediamide
CID 108970184
N-[3,4-bis(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide
CID 19958570
ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[2-fluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]butanoate
CID 140547836

Frequently Asked Questions

What is the IUPAC name of N-[3-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-4-fluorophenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-4-fluorophenyl]-2,2,2-trifluoroacetamide (CID 154043890) is N-[3-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-4-fluorophenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-4-fluorophenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-4-fluorophenyl]-2,2,2-trifluoroacetamide is CC(=N[S@](=O)C(C)(C)C)c1cc(NC(=O)C(F)(F)F)ccc1F.
What is the InChIKey of N-[3-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-4-fluorophenyl]-2,2,2-trifluoroacetamide?
The InChIKey is WTMNWNLIEJJQRU-HSZRJFAPSA-N. The full InChI is InChI=1S/C14H16F4N2O2S/c1-8(20-23(22)13(2,3)4)10-7-9(5-6-11(10)15)19-12(21)14(16,17)18/h5-7H,1-4H3,(H,19,21)/t23-/m1/s1.
What are the key properties of N-[3-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-4-fluorophenyl]-2,2,2-trifluoroacetamide?
N-[3-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-4-fluorophenyl]-2,2,2-trifluoroacetamide has a molecular weight of 352.35 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-4-fluorophenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 154043890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).