(S)-N-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide

C13H17F4NOS — CID 118492083

IUPAC(S)-N-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
SMILESC[C@H](N[S@@](=O)C(C)(C)C)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H17F4NOS/c1-8(18-20(19)12(2,3)4)9-5-10(13(15,16)17)7-11(14)6-9/h5-8,18H,1-4H3/t8-,20-/m0/s1
InChIKeyOEPPSOJGNBSQFB-FHZGZLOMSA-N
MW311.34 g/mol
LogP3.96
Rot. Bonds3

About (S)-N-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide

(S)-N-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 118492083) has the molecular formula C13H17F4NOS and a molecular weight of 311.34 g/mol. Its IUPAC name is (S)-N-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
PubChem CID118492083
Molecular FormulaC13H17F4NOS
Molecular Weight311.34 g/mol
Exact Mass311.10
IUPAC Name(S)-N-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
SMILESC[C@H](N[S@@](=O)C(C)(C)C)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H17F4NOS/c1-8(18-20(19)12(2,3)4)9-5-10(13(15,16)17)7-11(14)6-9/h5-8,18H,1-4H3/t8-,20-/m0/s1
InChIKeyOEPPSOJGNBSQFB-FHZGZLOMSA-N
XLogP3.96
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (S)-N-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide (CID 118492083) is (S)-N-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide is C[C@H](N[S@@](=O)C(C)(C)C)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of (S)-N-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is OEPPSOJGNBSQFB-FHZGZLOMSA-N. The full InChI is InChI=1S/C13H17F4NOS/c1-8(18-20(19)12(2,3)4)9-5-10(13(15,16)17)7-11(14)6-9/h5-8,18H,1-4H3/t8-,20-/m0/s1.
What are the key properties of (S)-N-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide?
(S)-N-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 311.34 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 118492083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).