2-[(R)-amino(oxan-4-yl)methyl]-4-(trifluoromethylsulfanyl)phenol;hydrochloride

C13H17ClF3NO2S — CID 171258942

IUPAC2-[(R)-amino(oxan-4-yl)methyl]-4-(trifluoromethylsulfanyl)phenol;hydrochloride
SMILESCl.N[C@@H](c1cc(SC(F)(F)F)ccc1O)C1CCOCC1
InChIInChI=1S/C13H16F3NO2S.ClH/c14-13(15,16)20-9-1-2-11(18)10(7-9)12(17)8-3-5-19-6-4-8;/h1-2,7-8,12,18H,3-6,17H2;1H/t12-;/m1./s1
InChIKeyRTLDBQDKLDLIKI-UTONKHPSSA-N
MW343.80 g/mol
LogP3.85
Rot. Bonds3

About 2-[(R)-amino(oxan-4-yl)methyl]-4-(trifluoromethylsulfanyl)phenol;hydrochloride

2-[(R)-amino(oxan-4-yl)methyl]-4-(trifluoromethylsulfanyl)phenol;hydrochloride (PubChem CID 171258942) has the molecular formula C13H17ClF3NO2S and a molecular weight of 343.80 g/mol. Its IUPAC name is 2-[(R)-amino(oxan-4-yl)methyl]-4-(trifluoromethylsulfanyl)phenol;hydrochloride.

Molecular Properties

Compound Name2-[(R)-amino(oxan-4-yl)methyl]-4-(trifluoromethylsulfanyl)phenol;hydrochloride
PubChem CID171258942
Molecular FormulaC13H17ClF3NO2S
Molecular Weight343.80 g/mol
Exact Mass343.06
IUPAC Name2-[(R)-amino(oxan-4-yl)methyl]-4-(trifluoromethylsulfanyl)phenol;hydrochloride
SMILESCl.N[C@@H](c1cc(SC(F)(F)F)ccc1O)C1CCOCC1
InChIInChI=1S/C13H16F3NO2S.ClH/c14-13(15,16)20-9-1-2-11(18)10(7-9)12(17)8-3-5-19-6-4-8;/h1-2,7-8,12,18H,3-6,17H2;1H/t12-;/m1./s1
InChIKeyRTLDBQDKLDLIKI-UTONKHPSSA-N
XLogP3.85
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.80
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(S)-amino(cyclohexyl)methyl]-4-(trifluoromethylsulfanyl)phenol;hydrochloride
CID 171255592
2-[(1S)-1-aminopropyl]-4-(trifluoromethylsulfanyl)phenol
CID 171255563
2-[(R)-amino(cyclohexyl)methyl]-4-(trifluoromethyl)phenol;hydrochloride
CID 171258089
2-[(R)-amino(oxan-4-yl)methyl]-6-bromophenol;hydrochloride
CID 171247310
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
3-[(S)-amino(oxan-4-yl)methyl]-4-nitrophenol;hydrochloride
CID 171241780
2-[(R)-amino(cyclopentyl)methyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171210144
(R)-[2-fluoro-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine
CID 171249581
(S)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine;hydrochloride
CID 171242729
2-[(S)-amino(cyclobutyl)methyl]-4-chlorophenol;hydrochloride
CID 171217140
4-[(R)-amino(oxan-4-yl)methyl]-2-bromophenol
CID 131552717

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-amino(oxan-4-yl)methyl]-4-(trifluoromethylsulfanyl)phenol;hydrochloride?
The IUPAC name of 2-[(R)-amino(oxan-4-yl)methyl]-4-(trifluoromethylsulfanyl)phenol;hydrochloride (CID 171258942) is 2-[(R)-amino(oxan-4-yl)methyl]-4-(trifluoromethylsulfanyl)phenol;hydrochloride.
What is the SMILES notation for 2-[(R)-amino(oxan-4-yl)methyl]-4-(trifluoromethylsulfanyl)phenol;hydrochloride?
The canonical SMILES for 2-[(R)-amino(oxan-4-yl)methyl]-4-(trifluoromethylsulfanyl)phenol;hydrochloride is Cl.N[C@@H](c1cc(SC(F)(F)F)ccc1O)C1CCOCC1.
What is the InChIKey of 2-[(R)-amino(oxan-4-yl)methyl]-4-(trifluoromethylsulfanyl)phenol;hydrochloride?
The InChIKey is RTLDBQDKLDLIKI-UTONKHPSSA-N. The full InChI is InChI=1S/C13H16F3NO2S.ClH/c14-13(15,16)20-9-1-2-11(18)10(7-9)12(17)8-3-5-19-6-4-8;/h1-2,7-8,12,18H,3-6,17H2;1H/t12-;/m1./s1.
What are the key properties of 2-[(R)-amino(oxan-4-yl)methyl]-4-(trifluoromethylsulfanyl)phenol;hydrochloride?
2-[(R)-amino(oxan-4-yl)methyl]-4-(trifluoromethylsulfanyl)phenol;hydrochloride has a molecular weight of 343.80 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-amino(oxan-4-yl)methyl]-4-(trifluoromethylsulfanyl)phenol;hydrochloride is sourced from PubChem (CID 171258942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).