N-ethyl-N-[(1S)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-1-phenylethanamine;sulfane

C20H28F3NS2 — CID 159193916

IUPACN-ethyl-N-[(1S)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-1-phenylethanamine;sulfane
SMILESCCN(C(C)c1ccccc1)[C@@H](C)c1cc(C)cc(C(F)(F)F)c1.S.S
InChIInChI=1S/C20H24F3N.2H2S/c1-5-24(15(3)17-9-7-6-8-10-17)16(4)18-11-14(2)12-19(13-18)20(21,22)23;;/h6-13,15-16H,5H2,1-4H3;2*1H2/t15?,16-;;/m0../s1
InChIKeyKOKQVDCQVZMBDG-AWESVXIMSA-N
MW403.58 g/mol
LogP6.38
Rot. Bonds5

About N-ethyl-N-[(1S)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-1-phenylethanamine;sulfane

N-ethyl-N-[(1S)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-1-phenylethanamine;sulfane (PubChem CID 159193916) has the molecular formula C20H28F3NS2 and a molecular weight of 403.58 g/mol. Its IUPAC name is N-ethyl-N-[(1S)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-1-phenylethanamine;sulfane.

Molecular Properties

Compound NameN-ethyl-N-[(1S)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-1-phenylethanamine;sulfane
PubChem CID159193916
Molecular FormulaC20H28F3NS2
Molecular Weight403.58 g/mol
Exact Mass403.16
IUPAC NameN-ethyl-N-[(1S)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-1-phenylethanamine;sulfane
SMILESCCN(C(C)c1ccccc1)[C@@H](C)c1cc(C)cc(C(F)(F)F)c1.S.S
InChIInChI=1S/C20H24F3N.2H2S/c1-5-24(15(3)17-9-7-6-8-10-17)16(4)18-11-14(2)12-19(13-18)20(21,22)23;;/h6-13,15-16H,5H2,1-4H3;2*1H2/t15?,16-;;/m0../s1
InChIKeyKOKQVDCQVZMBDG-AWESVXIMSA-N
XLogP6.38
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.58
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-methyl-N-[(1S)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-1-phenylethanamine
CID 59711097
N-[(1S)-1-(3-fluoro-5-methylphenyl)ethyl]-N-methyl-1-phenylethanamine
CID 58819068
(1S)-N-ethyl-1-[3-methyl-5-(trifluoromethyl)phenyl]ethanamine
CID 58900711
1-methyl-3-phenyl-5-(trifluoromethyl)benzene
CID 46315073
[3-methyl-5-(trifluoromethyl)phenyl]methanediamine
CID 156527532
N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-phenylethanamine
CID 89273186
ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[[3-(trifluoromethyl)phenyl]methyl]phenyl]propanoate
CID 140935942
2-[ethyl(formyl)amino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 63688513
[3-methyl-5-(trifluoromethyl)phenyl]-diphenylphosphane
CID 19764736
1,3-dimethyl-5-(trifluoromethyl)benzene;ethane
CID 143497301
ethyl (6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-2,5-dihydro-1H-pyridine-3-carboxylate
CID 58238924
2-(diethylamino)-2-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 79053452

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(1S)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-1-phenylethanamine;sulfane?
The IUPAC name of N-ethyl-N-[(1S)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-1-phenylethanamine;sulfane (CID 159193916) is N-ethyl-N-[(1S)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-1-phenylethanamine;sulfane.
What is the SMILES notation for N-ethyl-N-[(1S)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-1-phenylethanamine;sulfane?
The canonical SMILES for N-ethyl-N-[(1S)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-1-phenylethanamine;sulfane is CCN(C(C)c1ccccc1)[C@@H](C)c1cc(C)cc(C(F)(F)F)c1.S.S.
What is the InChIKey of N-ethyl-N-[(1S)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-1-phenylethanamine;sulfane?
The InChIKey is KOKQVDCQVZMBDG-AWESVXIMSA-N. The full InChI is InChI=1S/C20H24F3N.2H2S/c1-5-24(15(3)17-9-7-6-8-10-17)16(4)18-11-14(2)12-19(13-18)20(21,22)23;;/h6-13,15-16H,5H2,1-4H3;2*1H2/t15?,16-;;/m0../s1.
What are the key properties of N-ethyl-N-[(1S)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-1-phenylethanamine;sulfane?
N-ethyl-N-[(1S)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-1-phenylethanamine;sulfane has a molecular weight of 403.58 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(1S)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-1-phenylethanamine;sulfane is sourced from PubChem (CID 159193916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).