1-[3,5-bis(trifluoromethyl)phenyl]-N-[tert-butyl(ethylidene)-λ4-sulfanyl]-N-methylprop-2-en-1-amine

C18H23F6NS — CID 123347641

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-N-[tert-butyl(ethylidene)-λ4-sulfanyl]-N-methylprop-2-en-1-amine
SMILESC=CC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(C)S(=CC)C(C)(C)C
InChIInChI=1S/C18H23F6NS/c1-7-15(25(6)26(8-2)16(3,4)5)12-9-13(17(19,20)21)11-14(10-12)18(22,23)24/h7-11,15H,1H2,2-6H3
InChIKeyBNTORTCXBHIQBC-UHFFFAOYSA-N
MW399.44 g/mol
LogP6.69
Rot. Bonds4

About 1-[3,5-bis(trifluoromethyl)phenyl]-N-[tert-butyl(ethylidene)-λ4-sulfanyl]-N-methylprop-2-en-1-amine

1-[3,5-bis(trifluoromethyl)phenyl]-N-[tert-butyl(ethylidene)-λ4-sulfanyl]-N-methylprop-2-en-1-amine (PubChem CID 123347641) has the molecular formula C18H23F6NS and a molecular weight of 399.44 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-N-[tert-butyl(ethylidene)-λ4-sulfanyl]-N-methylprop-2-en-1-amine.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-N-[tert-butyl(ethylidene)-λ4-sulfanyl]-N-methylprop-2-en-1-amine
PubChem CID123347641
Molecular FormulaC18H23F6NS
Molecular Weight399.44 g/mol
Exact Mass399.15
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-N-[tert-butyl(ethylidene)-λ4-sulfanyl]-N-methylprop-2-en-1-amine
SMILESC=CC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(C)S(=CC)C(C)(C)C
InChIInChI=1S/C18H23F6NS/c1-7-15(25(6)26(8-2)16(3,4)5)12-9-13(17(19,20)21)11-14(10-12)18(22,23)24/h7-11,15H,1H2,2-6H3
InChIKeyBNTORTCXBHIQBC-UHFFFAOYSA-N
XLogP6.69
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.44
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[3,5-bis(trifluoromethyl)phenyl]-N-[tert-butyl(ethylidene)-λ4-sulfanyl]-N-methylprop-2-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[tert-butyl(methylidene)-λ4-sulfanyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylethanamine
CID 123905708
(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylprop-2-en-1-amine
CID 118492067
1-fluoro-3-pent-1-en-3-yl-5-(trifluoromethyl)benzene
CID 118269607
3-tert-butyl-N,N-dimethyl-5-(trifluoromethyl)aniline
CID 59709261
1-tert-butyl-3-(difluoromethyl)-5-(trifluoromethyl)benzene
CID 165377879
N-[(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]ethyl]-N,2-dimethylpropane-2-sulfinamide
CID 118492014
N-[1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-N,2-dimethylpropane-2-sulfinamide
CID 123992017
1-methyl-3,5-bis(trifluoromethyl)benzene;propane;prop-1-ene
CID 145201590
(1R,2R)-1,2-bis[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol
CID 101179006
1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene
CID 22975209
1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3,5-bis(trifluoromethyl)benzene
CID 139245768
[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-[(1R)-1-phenylprop-2-enyl]phosphane
CID 118312844

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-N-[tert-butyl(ethylidene)-λ4-sulfanyl]-N-methylprop-2-en-1-amine?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-N-[tert-butyl(ethylidene)-λ4-sulfanyl]-N-methylprop-2-en-1-amine (CID 123347641) is 1-[3,5-bis(trifluoromethyl)phenyl]-N-[tert-butyl(ethylidene)-λ4-sulfanyl]-N-methylprop-2-en-1-amine.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-N-[tert-butyl(ethylidene)-λ4-sulfanyl]-N-methylprop-2-en-1-amine?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-N-[tert-butyl(ethylidene)-λ4-sulfanyl]-N-methylprop-2-en-1-amine is C=CC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(C)S(=CC)C(C)(C)C.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-N-[tert-butyl(ethylidene)-λ4-sulfanyl]-N-methylprop-2-en-1-amine?
The InChIKey is BNTORTCXBHIQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F6NS/c1-7-15(25(6)26(8-2)16(3,4)5)12-9-13(17(19,20)21)11-14(10-12)18(22,23)24/h7-11,15H,1H2,2-6H3.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-N-[tert-butyl(ethylidene)-λ4-sulfanyl]-N-methylprop-2-en-1-amine?
1-[3,5-bis(trifluoromethyl)phenyl]-N-[tert-butyl(ethylidene)-λ4-sulfanyl]-N-methylprop-2-en-1-amine has a molecular weight of 399.44 g/mol, XLogP of 6.69, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-N-[tert-butyl(ethylidene)-λ4-sulfanyl]-N-methylprop-2-en-1-amine is sourced from PubChem (CID 123347641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).