(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]but-3-en-1-amine

C11H12F3NS — CID 171226815

IUPAC(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]but-3-en-1-amine
SMILESC=CC[C@H](N)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C11H12F3NS/c1-2-3-10(15)8-4-6-9(7-5-8)16-11(12,13)14/h2,4-7,10H,1,3,15H2/t10-/m0/s1
InChIKeyAKLNMCMWHVEXJE-JTQLQIEISA-N
MW247.28 g/mol
LogP3.87
Rot. Bonds4

About (1S)-1-[4-(trifluoromethylsulfanyl)phenyl]but-3-en-1-amine

(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]but-3-en-1-amine (PubChem CID 171226815) has the molecular formula C11H12F3NS and a molecular weight of 247.28 g/mol. Its IUPAC name is (1S)-1-[4-(trifluoromethylsulfanyl)phenyl]but-3-en-1-amine.

Molecular Properties

Compound Name(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]but-3-en-1-amine
PubChem CID171226815
Molecular FormulaC11H12F3NS
Molecular Weight247.28 g/mol
Exact Mass247.06
IUPAC Name(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]but-3-en-1-amine
SMILESC=CC[C@H](N)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C11H12F3NS/c1-2-3-10(15)8-4-6-9(7-5-8)16-11(12,13)14/h2,4-7,10H,1,3,15H2/t10-/m0/s1
InChIKeyAKLNMCMWHVEXJE-JTQLQIEISA-N
XLogP3.87
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]propan-1-amine
CID 171226809
(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine;hydrochloride
CID 171226802
(1R)-4,4,4-trifluoro-1-[4-(trifluoromethylsulfanyl)phenyl]butan-1-amine
CID 171207253
(1S)-3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]but-3-en-1-amine
CID 171226844
(3R)-3-amino-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol
CID 171207279
(1R)-4-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]pentan-1-amine
CID 171207274
(1S)-1-[4-(trifluoromethoxy)phenyl]but-3-en-1-amine;hydrochloride
CID 171227266
1-(4-tert-butylphenyl)but-3-en-1-amine
CID 112693451
(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]pentane-1,5-diamine;hydrochloride
CID 171226808
(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-1-amine
CID 171226819
(1R)-1-(4-tert-butylphenyl)but-3-en-1-amine;hydrochloride
CID 171201850
(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-1-amine;hydrochloride
CID 171207247

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(trifluoromethylsulfanyl)phenyl]but-3-en-1-amine?
The IUPAC name of (1S)-1-[4-(trifluoromethylsulfanyl)phenyl]but-3-en-1-amine (CID 171226815) is (1S)-1-[4-(trifluoromethylsulfanyl)phenyl]but-3-en-1-amine.
What is the SMILES notation for (1S)-1-[4-(trifluoromethylsulfanyl)phenyl]but-3-en-1-amine?
The canonical SMILES for (1S)-1-[4-(trifluoromethylsulfanyl)phenyl]but-3-en-1-amine is C=CC[C@H](N)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of (1S)-1-[4-(trifluoromethylsulfanyl)phenyl]but-3-en-1-amine?
The InChIKey is AKLNMCMWHVEXJE-JTQLQIEISA-N. The full InChI is InChI=1S/C11H12F3NS/c1-2-3-10(15)8-4-6-9(7-5-8)16-11(12,13)14/h2,4-7,10H,1,3,15H2/t10-/m0/s1.
What are the key properties of (1S)-1-[4-(trifluoromethylsulfanyl)phenyl]but-3-en-1-amine?
(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]but-3-en-1-amine has a molecular weight of 247.28 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(trifluoromethylsulfanyl)phenyl]but-3-en-1-amine is sourced from PubChem (CID 171226815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).