2-[(1S)-1-aminopropyl]-4-(trifluoromethylsulfanyl)phenol

C10H12F3NOS — CID 171255563

IUPAC2-[(1S)-1-aminopropyl]-4-(trifluoromethylsulfanyl)phenol
SMILESCC[C@H](N)c1cc(SC(F)(F)F)ccc1O
InChIInChI=1S/C10H12F3NOS/c1-2-8(14)7-5-6(3-4-9(7)15)16-10(11,12)13/h3-5,8,15H,2,14H2,1H3/t8-/m0/s1
InChIKeyBWYKHAARTOPUER-QMMMGPOBSA-N
MW251.27 g/mol
LogP3.41
Rot. Bonds3

About 2-[(1S)-1-aminopropyl]-4-(trifluoromethylsulfanyl)phenol

2-[(1S)-1-aminopropyl]-4-(trifluoromethylsulfanyl)phenol (PubChem CID 171255563) has the molecular formula C10H12F3NOS and a molecular weight of 251.27 g/mol. Its IUPAC name is 2-[(1S)-1-aminopropyl]-4-(trifluoromethylsulfanyl)phenol.

Molecular Properties

Compound Name2-[(1S)-1-aminopropyl]-4-(trifluoromethylsulfanyl)phenol
PubChem CID171255563
Molecular FormulaC10H12F3NOS
Molecular Weight251.27 g/mol
Exact Mass251.06
IUPAC Name2-[(1S)-1-aminopropyl]-4-(trifluoromethylsulfanyl)phenol
SMILESCC[C@H](N)c1cc(SC(F)(F)F)ccc1O
InChIInChI=1S/C10H12F3NOS/c1-2-8(14)7-5-6(3-4-9(7)15)16-10(11,12)13/h3-5,8,15H,2,14H2,1H3/t8-/m0/s1
InChIKeyBWYKHAARTOPUER-QMMMGPOBSA-N
XLogP3.41
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-(trifluoromethylsulfanyl)phenol
CID 171255605
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-(trifluoromethylsulfanyl)phenol
CID 171258949
(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]propan-1-amine
CID 171226809
2-(1-amino-2-fluoroethyl)-4-methylsulfanylphenol
CID 130059847
2-[(S)-amino(cyclohexyl)methyl]-4-(trifluoromethylsulfanyl)phenol;hydrochloride
CID 171255592
(1R)-1-[2-(trifluoromethylsulfanyl)phenyl]propan-1-amine
CID 171211776
2-[(R)-amino(oxan-4-yl)methyl]-4-(trifluoromethylsulfanyl)phenol;hydrochloride
CID 171258942
2-(1-aminopropyl)-4-methoxyphenol
CID 19748508
2-propyl-5-(trifluoromethylsulfanyl)phenol
CID 11322305
2-[(1S)-1-piperazin-1-ylethyl]-4-(trifluoromethylsulfanyl)phenol;dihydrochloride
CID 171299355
(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-1-amine
CID 171226819
4-(1-aminopropyl)-2-fluorobenzene-1,3-diol
CID 130062351

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminopropyl]-4-(trifluoromethylsulfanyl)phenol?
The IUPAC name of 2-[(1S)-1-aminopropyl]-4-(trifluoromethylsulfanyl)phenol (CID 171255563) is 2-[(1S)-1-aminopropyl]-4-(trifluoromethylsulfanyl)phenol.
What is the SMILES notation for 2-[(1S)-1-aminopropyl]-4-(trifluoromethylsulfanyl)phenol?
The canonical SMILES for 2-[(1S)-1-aminopropyl]-4-(trifluoromethylsulfanyl)phenol is CC[C@H](N)c1cc(SC(F)(F)F)ccc1O.
What is the InChIKey of 2-[(1S)-1-aminopropyl]-4-(trifluoromethylsulfanyl)phenol?
The InChIKey is BWYKHAARTOPUER-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H12F3NOS/c1-2-8(14)7-5-6(3-4-9(7)15)16-10(11,12)13/h3-5,8,15H,2,14H2,1H3/t8-/m0/s1.
What are the key properties of 2-[(1S)-1-aminopropyl]-4-(trifluoromethylsulfanyl)phenol?
2-[(1S)-1-aminopropyl]-4-(trifluoromethylsulfanyl)phenol has a molecular weight of 251.27 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminopropyl]-4-(trifluoromethylsulfanyl)phenol is sourced from PubChem (CID 171255563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).