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

C13H19F2NOS — CID 89207629

IUPAC(1S)-N-tert-butylsulfanyl-1-[4-(difluoromethoxy)phenyl]ethanamine
SMILESC[C@H](NSC(C)(C)C)c1ccc(OC(F)F)cc1
InChIInChI=1S/C13H19F2NOS/c1-9(16-18-13(2,3)4)10-5-7-11(8-6-10)17-12(14)15/h5-9,12,16H,1-4H3/t9-/m0/s1
InChIKeyNEEIAHNVPYIYCY-VIFPVBQESA-N
MW275.36 g/mol
LogP4.39
Rot. Bonds5

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

(1S)-N-tert-butylsulfanyl-1-[4-(difluoromethoxy)phenyl]ethanamine (PubChem CID 89207629) has the molecular formula C13H19F2NOS and a molecular weight of 275.36 g/mol. Its IUPAC name is (1S)-N-tert-butylsulfanyl-1-[4-(difluoromethoxy)phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-N-tert-butylsulfanyl-1-[4-(difluoromethoxy)phenyl]ethanamine
PubChem CID89207629
Molecular FormulaC13H19F2NOS
Molecular Weight275.36 g/mol
Exact Mass275.12
IUPAC Name(1S)-N-tert-butylsulfanyl-1-[4-(difluoromethoxy)phenyl]ethanamine
SMILESC[C@H](NSC(C)(C)C)c1ccc(OC(F)F)cc1
InChIInChI=1S/C13H19F2NOS/c1-9(16-18-13(2,3)4)10-5-7-11(8-6-10)17-12(14)15/h5-9,12,16H,1-4H3/t9-/m0/s1
InChIKeyNEEIAHNVPYIYCY-VIFPVBQESA-N
XLogP4.39
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 54.39
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-(trifluoromethoxy)phenyl]ethanamine
CID 174916016
N-tert-butylsulfanyl-1-(4-fluorophenyl)ethanamine
CID 163960360
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 69247038
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-1-methylsulfanylpropan-2-amine
CID 115663811
1-[4-(difluoromethoxy)phenyl]-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 103778139
3-[1-[4-(difluoromethoxy)phenyl]ethylamino]-2-methylpropan-1-ol
CID 65031608
3-[1-[4-(difluoromethoxy)phenyl]ethylamino]-4,4-dimethylpentan-1-ol
CID 104925982
2-bromo-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-6-fluoroaniline
CID 107598304
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-N',N',2,2-tetramethylpropane-1,3-diamine
CID 43097278
4-(difluoromethoxy)-N-[1-(4-methylsulfanylphenyl)ethyl]aniline
CID 43103644
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide;N-[1-(4-ethoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 161016936
1-[4-(difluoromethoxy)phenyl]-N-(2-ethoxyethyl)ethanamine
CID 43590705

Frequently Asked Questions

What is the IUPAC name of (1S)-N-tert-butylsulfanyl-1-[4-(difluoromethoxy)phenyl]ethanamine?
The IUPAC name of (1S)-N-tert-butylsulfanyl-1-[4-(difluoromethoxy)phenyl]ethanamine (CID 89207629) is (1S)-N-tert-butylsulfanyl-1-[4-(difluoromethoxy)phenyl]ethanamine.
What is the SMILES notation for (1S)-N-tert-butylsulfanyl-1-[4-(difluoromethoxy)phenyl]ethanamine?
The canonical SMILES for (1S)-N-tert-butylsulfanyl-1-[4-(difluoromethoxy)phenyl]ethanamine is C[C@H](NSC(C)(C)C)c1ccc(OC(F)F)cc1.
What is the InChIKey of (1S)-N-tert-butylsulfanyl-1-[4-(difluoromethoxy)phenyl]ethanamine?
The InChIKey is NEEIAHNVPYIYCY-VIFPVBQESA-N. The full InChI is InChI=1S/C13H19F2NOS/c1-9(16-18-13(2,3)4)10-5-7-11(8-6-10)17-12(14)15/h5-9,12,16H,1-4H3/t9-/m0/s1.
What are the key properties of (1S)-N-tert-butylsulfanyl-1-[4-(difluoromethoxy)phenyl]ethanamine?
(1S)-N-tert-butylsulfanyl-1-[4-(difluoromethoxy)phenyl]ethanamine has a molecular weight of 275.36 g/mol, XLogP of 4.39, 5 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-(difluoromethoxy)phenyl]ethanamine is sourced from PubChem (CID 89207629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).