2-[(S)-[(1S)-1-[3-(trifluoromethyl)phenyl]propyl]sulfinyl]aniline

C16H16F3NOS — CID 141459183

IUPAC2-[(S)-[(1S)-1-[3-(trifluoromethyl)phenyl]propyl]sulfinyl]aniline
SMILESCC[C@@H](c1cccc(C(F)(F)F)c1)[S@](=O)c1ccccc1N
InChIInChI=1S/C16H16F3NOS/c1-2-14(22(21)15-9-4-3-8-13(15)20)11-6-5-7-12(10-11)16(17,18)19/h3-10,14H,2,20H2,1H3/t14-,22-/m0/s1
InChIKeySYUZLFNIBKXZIF-FPTDNZKUSA-N
MW327.37 g/mol
LogP4.55
Rot. Bonds4

About 2-[(S)-[(1S)-1-[3-(trifluoromethyl)phenyl]propyl]sulfinyl]aniline

2-[(S)-[(1S)-1-[3-(trifluoromethyl)phenyl]propyl]sulfinyl]aniline (PubChem CID 141459183) has the molecular formula C16H16F3NOS and a molecular weight of 327.37 g/mol. Its IUPAC name is 2-[(S)-[(1S)-1-[3-(trifluoromethyl)phenyl]propyl]sulfinyl]aniline.

Molecular Properties

Compound Name2-[(S)-[(1S)-1-[3-(trifluoromethyl)phenyl]propyl]sulfinyl]aniline
PubChem CID141459183
Molecular FormulaC16H16F3NOS
Molecular Weight327.37 g/mol
Exact Mass327.09
IUPAC Name2-[(S)-[(1S)-1-[3-(trifluoromethyl)phenyl]propyl]sulfinyl]aniline
SMILESCC[C@@H](c1cccc(C(F)(F)F)c1)[S@](=O)c1ccccc1N
InChIInChI=1S/C16H16F3NOS/c1-2-14(22(21)15-9-4-3-8-13(15)20)11-6-5-7-12(10-11)16(17,18)19/h3-10,14H,2,20H2,1H3/t14-,22-/m0/s1
InChIKeySYUZLFNIBKXZIF-FPTDNZKUSA-N
XLogP4.55
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(S)-[(1S)-1-[3-(trifluoromethyl)phenyl]propyl]sulfinyl]aniline?
The IUPAC name of 2-[(S)-[(1S)-1-[3-(trifluoromethyl)phenyl]propyl]sulfinyl]aniline (CID 141459183) is 2-[(S)-[(1S)-1-[3-(trifluoromethyl)phenyl]propyl]sulfinyl]aniline.
What is the SMILES notation for 2-[(S)-[(1S)-1-[3-(trifluoromethyl)phenyl]propyl]sulfinyl]aniline?
The canonical SMILES for 2-[(S)-[(1S)-1-[3-(trifluoromethyl)phenyl]propyl]sulfinyl]aniline is CC[C@@H](c1cccc(C(F)(F)F)c1)[S@](=O)c1ccccc1N.
What is the InChIKey of 2-[(S)-[(1S)-1-[3-(trifluoromethyl)phenyl]propyl]sulfinyl]aniline?
The InChIKey is SYUZLFNIBKXZIF-FPTDNZKUSA-N. The full InChI is InChI=1S/C16H16F3NOS/c1-2-14(22(21)15-9-4-3-8-13(15)20)11-6-5-7-12(10-11)16(17,18)19/h3-10,14H,2,20H2,1H3/t14-,22-/m0/s1.
What are the key properties of 2-[(S)-[(1S)-1-[3-(trifluoromethyl)phenyl]propyl]sulfinyl]aniline?
2-[(S)-[(1S)-1-[3-(trifluoromethyl)phenyl]propyl]sulfinyl]aniline has a molecular weight of 327.37 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-[(1S)-1-[3-(trifluoromethyl)phenyl]propyl]sulfinyl]aniline is sourced from PubChem (CID 141459183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).