2-(4-chlorophenyl)-2-(3,3,3-trifluoropropylsulfanyl)acetamide;molecular oxygen

C11H11ClF3NO3S — CID 158822565

IUPAC2-(4-chlorophenyl)-2-(3,3,3-trifluoropropylsulfanyl)acetamide;molecular oxygen
SMILESNC(=O)C(SCCC(F)(F)F)c1ccc(Cl)cc1.O=O
InChIInChI=1S/C11H11ClF3NOS.O2/c12-8-3-1-7(2-4-8)9(10(16)17)18-6-5-11(13,14)15;1-2/h1-4,9H,5-6H2,(H2,16,17);
InChIKeyIWBDLUZVGKZRGX-UHFFFAOYSA-N
MW329.73 g/mol
LogP3.62
Rot. Bonds5

About 2-(4-chlorophenyl)-2-(3,3,3-trifluoropropylsulfanyl)acetamide;molecular oxygen

2-(4-chlorophenyl)-2-(3,3,3-trifluoropropylsulfanyl)acetamide;molecular oxygen (PubChem CID 158822565) has the molecular formula C11H11ClF3NO3S and a molecular weight of 329.73 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-(3,3,3-trifluoropropylsulfanyl)acetamide;molecular oxygen.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-(3,3,3-trifluoropropylsulfanyl)acetamide;molecular oxygen
PubChem CID158822565
Molecular FormulaC11H11ClF3NO3S
Molecular Weight329.73 g/mol
Exact Mass329.01
IUPAC Name2-(4-chlorophenyl)-2-(3,3,3-trifluoropropylsulfanyl)acetamide;molecular oxygen
SMILESNC(=O)C(SCCC(F)(F)F)c1ccc(Cl)cc1.O=O
InChIInChI=1S/C11H11ClF3NOS.O2/c12-8-3-1-7(2-4-8)9(10(16)17)18-6-5-11(13,14)15;1-2/h1-4,9H,5-6H2,(H2,16,17);
InChIKeyIWBDLUZVGKZRGX-UHFFFAOYSA-N
XLogP3.62
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.73
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-chloro-4-[1-(3,3,3-trifluoropropylsulfanyl)propyl]benzene
CID 86059270
(2S)-2-hexylsulfanyl-2-(4-propan-2-ylphenyl)acetamide
CID 124673154
(2R)-2-(4-chlorophenyl)-2-hydroxyacetamide
CID 69300221
1-chloro-4-methylbenzene;formaldehyde;(2R)-5,5,5-trifluoro-2-(methylamino)pentanamide
CID 143800866
(2S)-2-(4-chlorophenyl)butanamide
CID 174406593
2-[1-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,5,5-trifluoropentanoic acid
CID 123201454
ethyl 2-(4-chlorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 54892665
potassium (2S)-2-amino-2-(4-chlorophenyl)acetate
CID 101446310
S-ethyl 2-(4-chlorophenyl)-2-ethylsulfanylethanethioate
CID 102192236
(2R)-1,2-bis(4-chlorophenyl)-4,4,4-trifluorobutan-1-one
CID 164684484
(3S)-3-(4-chlorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 7014996
2,2,2-trifluoroethyl N-[1-(4-chlorophenyl)ethyl]carbamate
CID 65173896

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-(3,3,3-trifluoropropylsulfanyl)acetamide;molecular oxygen?
The IUPAC name of 2-(4-chlorophenyl)-2-(3,3,3-trifluoropropylsulfanyl)acetamide;molecular oxygen (CID 158822565) is 2-(4-chlorophenyl)-2-(3,3,3-trifluoropropylsulfanyl)acetamide;molecular oxygen.
What is the SMILES notation for 2-(4-chlorophenyl)-2-(3,3,3-trifluoropropylsulfanyl)acetamide;molecular oxygen?
The canonical SMILES for 2-(4-chlorophenyl)-2-(3,3,3-trifluoropropylsulfanyl)acetamide;molecular oxygen is NC(=O)C(SCCC(F)(F)F)c1ccc(Cl)cc1.O=O.
What is the InChIKey of 2-(4-chlorophenyl)-2-(3,3,3-trifluoropropylsulfanyl)acetamide;molecular oxygen?
The InChIKey is IWBDLUZVGKZRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3NOS.O2/c12-8-3-1-7(2-4-8)9(10(16)17)18-6-5-11(13,14)15;1-2/h1-4,9H,5-6H2,(H2,16,17);.
What are the key properties of 2-(4-chlorophenyl)-2-(3,3,3-trifluoropropylsulfanyl)acetamide;molecular oxygen?
2-(4-chlorophenyl)-2-(3,3,3-trifluoropropylsulfanyl)acetamide;molecular oxygen has a molecular weight of 329.73 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-(3,3,3-trifluoropropylsulfanyl)acetamide;molecular oxygen is sourced from PubChem (CID 158822565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).