N-[tert-butyl(methylidene)-λ4-sulfanyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylethanamine

C15H21F4NS — CID 123905708

IUPACN-[tert-butyl(methylidene)-λ4-sulfanyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylethanamine
SMILESC=S(N(C)C(C)c1cc(F)cc(C(F)(F)F)c1)C(C)(C)C
InChIInChI=1S/C15H21F4NS/c1-10(20(5)21(6)14(2,3)4)11-7-12(15(17,18)19)9-13(16)8-11/h7-10H,6H2,1-5H3
InChIKeyBQDVEUSWQDGLJH-UHFFFAOYSA-N
MW323.40 g/mol
LogP5.25
Rot. Bonds3

About N-[tert-butyl(methylidene)-λ4-sulfanyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylethanamine

N-[tert-butyl(methylidene)-λ4-sulfanyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylethanamine (PubChem CID 123905708) has the molecular formula C15H21F4NS and a molecular weight of 323.40 g/mol. Its IUPAC name is N-[tert-butyl(methylidene)-λ4-sulfanyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylethanamine.

Molecular Properties

Compound NameN-[tert-butyl(methylidene)-λ4-sulfanyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylethanamine
PubChem CID123905708
Molecular FormulaC15H21F4NS
Molecular Weight323.40 g/mol
Exact Mass323.13
IUPAC NameN-[tert-butyl(methylidene)-λ4-sulfanyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylethanamine
SMILESC=S(N(C)C(C)c1cc(F)cc(C(F)(F)F)c1)C(C)(C)C
InChIInChI=1S/C15H21F4NS/c1-10(20(5)21(6)14(2,3)4)11-7-12(15(17,18)19)9-13(16)8-11/h7-10H,6H2,1-5H3
InChIKeyBQDVEUSWQDGLJH-UHFFFAOYSA-N
XLogP5.25
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.40
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(S)-N-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 118492083
1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanamine
CID 18543066
N-[1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-N,2-dimethylpropane-2-sulfinamide
CID 123992017
N-[(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]ethyl]-N,2-dimethylpropane-2-sulfinamide
CID 118492014
(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride
CID 171242162
(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylethanamine
CID 118492024
(1R,2R)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]propan-2-ol
CID 131320049
1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene
CID 22975209
1-[3,5-bis(trifluoromethyl)phenyl]-N-[tert-butyl(ethylidene)-λ4-sulfanyl]-N-methylprop-2-en-1-amine
CID 123347641
1-fluoro-3-pent-1-en-3-yl-5-(trifluoromethyl)benzene
CID 118269607
(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]propan-1-ol
CID 97294480
(1R,2S)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
CID 171263263

Frequently Asked Questions

What is the IUPAC name of N-[tert-butyl(methylidene)-λ4-sulfanyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylethanamine?
The IUPAC name of N-[tert-butyl(methylidene)-λ4-sulfanyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylethanamine (CID 123905708) is N-[tert-butyl(methylidene)-λ4-sulfanyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylethanamine.
What is the SMILES notation for N-[tert-butyl(methylidene)-λ4-sulfanyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylethanamine?
The canonical SMILES for N-[tert-butyl(methylidene)-λ4-sulfanyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylethanamine is C=S(N(C)C(C)c1cc(F)cc(C(F)(F)F)c1)C(C)(C)C.
What is the InChIKey of N-[tert-butyl(methylidene)-λ4-sulfanyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylethanamine?
The InChIKey is BQDVEUSWQDGLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F4NS/c1-10(20(5)21(6)14(2,3)4)11-7-12(15(17,18)19)9-13(16)8-11/h7-10H,6H2,1-5H3.
What are the key properties of N-[tert-butyl(methylidene)-λ4-sulfanyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylethanamine?
N-[tert-butyl(methylidene)-λ4-sulfanyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylethanamine has a molecular weight of 323.40 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[tert-butyl(methylidene)-λ4-sulfanyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylethanamine is sourced from PubChem (CID 123905708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).