N-(2-benzhydrylsulfanylethyl)-1-[3-(trifluoromethyl)phenyl]propan-2-amine

C25H26F3NS — CID 10002741

IUPACN-(2-benzhydrylsulfanylethyl)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
SMILESCC(Cc1cccc(C(F)(F)F)c1)NCCSC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H26F3NS/c1-19(17-20-9-8-14-23(18-20)25(26,27)28)29-15-16-30-24(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-14,18-19,24,29H,15-17H2,1H3
InChIKeyWQCWJUMEEBOQBE-UHFFFAOYSA-N
MW429.55 g/mol
LogP6.75
Rot. Bonds9

About N-(2-benzhydrylsulfanylethyl)-1-[3-(trifluoromethyl)phenyl]propan-2-amine

N-(2-benzhydrylsulfanylethyl)-1-[3-(trifluoromethyl)phenyl]propan-2-amine (PubChem CID 10002741) has the molecular formula C25H26F3NS and a molecular weight of 429.55 g/mol. Its IUPAC name is N-(2-benzhydrylsulfanylethyl)-1-[3-(trifluoromethyl)phenyl]propan-2-amine.

Molecular Properties

Compound NameN-(2-benzhydrylsulfanylethyl)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
PubChem CID10002741
Molecular FormulaC25H26F3NS
Molecular Weight429.55 g/mol
Exact Mass429.17
IUPAC NameN-(2-benzhydrylsulfanylethyl)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
SMILESCC(Cc1cccc(C(F)(F)F)c1)NCCSC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H26F3NS/c1-19(17-20-9-8-14-23(18-20)25(26,27)28)29-15-16-30-24(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-14,18-19,24,29H,15-17H2,1H3
InChIKeyWQCWJUMEEBOQBE-UHFFFAOYSA-N
XLogP6.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.55
LogP ≤ 56.75
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

acetic acid;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethanol
CID 23622748
3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanenitrile;hydrochloride
CID 3046408
ethane;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydroxysulfanylethane
CID 143236210
(2S)-N-(2-piperidin-1-ylethyl)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 757431
3-methylbut-2-enoic acid;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethanol
CID 20838478
1-(3-bromo-2-methyl-3-phenylpropyl)-3-(trifluoromethyl)benzene
CID 104846538
(2S)-N-(pyridin-4-ylmethyl)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 42563452
N-propyl-4-[3-(trifluoromethyl)phenyl]butan-2-amine
CID 60996965
1-phenyl-N-propyl-3-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 63412549
1-(2-chloro-2-phenylethyl)-3-(trifluoromethyl)benzene
CID 4737547
(2S)-2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanoic acid
CID 70500671
(2R)-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 129480409

Frequently Asked Questions

What is the IUPAC name of N-(2-benzhydrylsulfanylethyl)-1-[3-(trifluoromethyl)phenyl]propan-2-amine?
The IUPAC name of N-(2-benzhydrylsulfanylethyl)-1-[3-(trifluoromethyl)phenyl]propan-2-amine (CID 10002741) is N-(2-benzhydrylsulfanylethyl)-1-[3-(trifluoromethyl)phenyl]propan-2-amine.
What is the SMILES notation for N-(2-benzhydrylsulfanylethyl)-1-[3-(trifluoromethyl)phenyl]propan-2-amine?
The canonical SMILES for N-(2-benzhydrylsulfanylethyl)-1-[3-(trifluoromethyl)phenyl]propan-2-amine is CC(Cc1cccc(C(F)(F)F)c1)NCCSC(c1ccccc1)c1ccccc1.
What is the InChIKey of N-(2-benzhydrylsulfanylethyl)-1-[3-(trifluoromethyl)phenyl]propan-2-amine?
The InChIKey is WQCWJUMEEBOQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3NS/c1-19(17-20-9-8-14-23(18-20)25(26,27)28)29-15-16-30-24(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-14,18-19,24,29H,15-17H2,1H3.
What are the key properties of N-(2-benzhydrylsulfanylethyl)-1-[3-(trifluoromethyl)phenyl]propan-2-amine?
N-(2-benzhydrylsulfanylethyl)-1-[3-(trifluoromethyl)phenyl]propan-2-amine has a molecular weight of 429.55 g/mol, XLogP of 6.75, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzhydrylsulfanylethyl)-1-[3-(trifluoromethyl)phenyl]propan-2-amine is sourced from PubChem (CID 10002741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).