(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-1-amine

C13H18F3NS — CID 171226819

IUPAC(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-1-amine
SMILESCCCCC[C@H](N)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C13H18F3NS/c1-2-3-4-5-12(17)10-6-8-11(9-7-10)18-13(14,15)16/h6-9,12H,2-5,17H2,1H3/t12-/m0/s1
InChIKeyBKPBYAGHMRHSIT-LBPRGKRZSA-N
MW277.36 g/mol
LogP4.88
Rot. Bonds6

About (1S)-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-1-amine

(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-1-amine (PubChem CID 171226819) has the molecular formula C13H18F3NS and a molecular weight of 277.36 g/mol. Its IUPAC name is (1S)-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-1-amine.

Molecular Properties

Compound Name(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-1-amine
PubChem CID171226819
Molecular FormulaC13H18F3NS
Molecular Weight277.36 g/mol
Exact Mass277.11
IUPAC Name(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-1-amine
SMILESCCCCC[C@H](N)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C13H18F3NS/c1-2-3-4-5-12(17)10-6-8-11(9-7-10)18-13(14,15)16/h6-9,12H,2-5,17H2,1H3/t12-/m0/s1
InChIKeyBKPBYAGHMRHSIT-LBPRGKRZSA-N
XLogP4.88
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-1-amine;hydrochloride
CID 171207247
(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]pentane-1,5-diamine;hydrochloride
CID 171226808
(1R)-4-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]pentan-1-amine
CID 171207274
(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]propan-1-amine
CID 171226809
(1R)-4,4,4-trifluoro-1-[4-(trifluoromethylsulfanyl)phenyl]butan-1-amine
CID 171207253
(3R)-3-amino-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol
CID 171207279
(1R)-1-[4-(trifluoromethyl)phenyl]hexan-1-amine;hydrochloride
CID 171199061
(1S,2R)-1-amino-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-2-ol;hydrochloride
CID 171268865
(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine;hydrochloride
CID 171226802
(1S)-1-(4-tert-butylphenyl)hexan-1-amine
CID 28979853
1-(4-tert-butylphenyl)decan-1-amine
CID 65449130
1-(4-methylsulfanylphenyl)pentan-1-amine;hydrochloride
CID 86262911

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-1-amine?
The IUPAC name of (1S)-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-1-amine (CID 171226819) is (1S)-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-1-amine.
What is the SMILES notation for (1S)-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-1-amine?
The canonical SMILES for (1S)-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-1-amine is CCCCC[C@H](N)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of (1S)-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-1-amine?
The InChIKey is BKPBYAGHMRHSIT-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18F3NS/c1-2-3-4-5-12(17)10-6-8-11(9-7-10)18-13(14,15)16/h6-9,12H,2-5,17H2,1H3/t12-/m0/s1.
What are the key properties of (1S)-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-1-amine?
(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-1-amine has a molecular weight of 277.36 g/mol, XLogP of 4.88, 6 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]hexan-1-amine is sourced from PubChem (CID 171226819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).