(1S)-N-tert-butylsulfanyl-1-[4-(trifluoromethoxy)phenyl]ethanamine

C13H18F3NOS — CID 174916016

IUPAC(1S)-N-tert-butylsulfanyl-1-[4-(trifluoromethoxy)phenyl]ethanamine
SMILESC[C@H](NSC(C)(C)C)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H18F3NOS/c1-9(17-19-12(2,3)4)10-5-7-11(8-6-10)18-13(14,15)16/h5-9,17H,1-4H3/t9-/m0/s1
InChIKeyMDTZZAVUBVSOKZ-VIFPVBQESA-N
MW293.35 g/mol
LogP4.68
Rot. Bonds4

About (1S)-N-tert-butylsulfanyl-1-[4-(trifluoromethoxy)phenyl]ethanamine

(1S)-N-tert-butylsulfanyl-1-[4-(trifluoromethoxy)phenyl]ethanamine (PubChem CID 174916016) has the molecular formula C13H18F3NOS and a molecular weight of 293.35 g/mol. Its IUPAC name is (1S)-N-tert-butylsulfanyl-1-[4-(trifluoromethoxy)phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-N-tert-butylsulfanyl-1-[4-(trifluoromethoxy)phenyl]ethanamine
PubChem CID174916016
Molecular FormulaC13H18F3NOS
Molecular Weight293.35 g/mol
Exact Mass293.11
IUPAC Name(1S)-N-tert-butylsulfanyl-1-[4-(trifluoromethoxy)phenyl]ethanamine
SMILESC[C@H](NSC(C)(C)C)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H18F3NOS/c1-9(17-19-12(2,3)4)10-5-7-11(8-6-10)18-13(14,15)16/h5-9,17H,1-4H3/t9-/m0/s1
InChIKeyMDTZZAVUBVSOKZ-VIFPVBQESA-N
XLogP4.68
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-N-tert-butylsulfanyl-1-[4-(difluoromethoxy)phenyl]ethanamine
CID 89207629
N-tert-butylsulfanyl-1-(4-fluorophenyl)ethanamine
CID 163960360
N-ethyl-1-[4-(trifluoromethoxy)phenyl]ethanamine
CID 24697408
2-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]propan-1-amine
CID 43190379
N-[1-[4-(trifluoromethoxy)phenyl]ethyl]butan-2-amine
CID 43190319
3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]but-2-en-1-amine
CID 106179794
2-methyl-3-methylsulfanyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]propan-1-amine
CID 63981698
(1R)-1-[4-(trifluoromethoxy)phenyl]ethanethiol
CID 28974994
N-[1-[4-(trifluoromethoxy)phenyl]ethyl]cyclopentanamine
CID 43190434
(1S)-1-[4-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 86346348
N-[1-[4-(trifluoromethoxy)phenyl]ethyl]azetidin-3-amine
CID 68593383
4-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]pentan-1-amine
CID 63452559

Frequently Asked Questions

What is the IUPAC name of (1S)-N-tert-butylsulfanyl-1-[4-(trifluoromethoxy)phenyl]ethanamine?
The IUPAC name of (1S)-N-tert-butylsulfanyl-1-[4-(trifluoromethoxy)phenyl]ethanamine (CID 174916016) is (1S)-N-tert-butylsulfanyl-1-[4-(trifluoromethoxy)phenyl]ethanamine.
What is the SMILES notation for (1S)-N-tert-butylsulfanyl-1-[4-(trifluoromethoxy)phenyl]ethanamine?
The canonical SMILES for (1S)-N-tert-butylsulfanyl-1-[4-(trifluoromethoxy)phenyl]ethanamine is C[C@H](NSC(C)(C)C)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (1S)-N-tert-butylsulfanyl-1-[4-(trifluoromethoxy)phenyl]ethanamine?
The InChIKey is MDTZZAVUBVSOKZ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18F3NOS/c1-9(17-19-12(2,3)4)10-5-7-11(8-6-10)18-13(14,15)16/h5-9,17H,1-4H3/t9-/m0/s1.
What are the key properties of (1S)-N-tert-butylsulfanyl-1-[4-(trifluoromethoxy)phenyl]ethanamine?
(1S)-N-tert-butylsulfanyl-1-[4-(trifluoromethoxy)phenyl]ethanamine has a molecular weight of 293.35 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-tert-butylsulfanyl-1-[4-(trifluoromethoxy)phenyl]ethanamine is sourced from PubChem (CID 174916016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).