[3,3,3-trifluoro-2-(1,1,1-trifluoro-3-phenylpropan-2-yl)sulfanylpropyl]benzene

C18H16F6S — CID 71651377

IUPAC[3,3,3-trifluoro-2-(1,1,1-trifluoro-3-phenylpropan-2-yl)sulfanylpropyl]benzene
SMILESFC(F)(F)C(Cc1ccccc1)SC(Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C18H16F6S/c19-17(20,21)15(11-13-7-3-1-4-8-13)25-16(18(22,23)24)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2
InChIKeyNXHTVNWNTAWWGR-UHFFFAOYSA-N
MW378.38 g/mol
LogP6.07
Rot. Bonds6

About [3,3,3-trifluoro-2-(1,1,1-trifluoro-3-phenylpropan-2-yl)sulfanylpropyl]benzene

[3,3,3-trifluoro-2-(1,1,1-trifluoro-3-phenylpropan-2-yl)sulfanylpropyl]benzene (PubChem CID 71651377) has the molecular formula C18H16F6S and a molecular weight of 378.38 g/mol. Its IUPAC name is [3,3,3-trifluoro-2-(1,1,1-trifluoro-3-phenylpropan-2-yl)sulfanylpropyl]benzene.

Molecular Properties

Compound Name[3,3,3-trifluoro-2-(1,1,1-trifluoro-3-phenylpropan-2-yl)sulfanylpropyl]benzene
PubChem CID71651377
Molecular FormulaC18H16F6S
Molecular Weight378.38 g/mol
Exact Mass378.09
IUPAC Name[3,3,3-trifluoro-2-(1,1,1-trifluoro-3-phenylpropan-2-yl)sulfanylpropyl]benzene
SMILESFC(F)(F)C(Cc1ccccc1)SC(Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C18H16F6S/c19-17(20,21)15(11-13-7-3-1-4-8-13)25-16(18(22,23)24)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2
InChIKeyNXHTVNWNTAWWGR-UHFFFAOYSA-N
XLogP6.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.38
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,1,1-trifluoro-3-phenylpropane-2-thiol
CID 71774417
N,N-diethyl-1,1,1-trifluoro-3-phenylpropan-2-amine
CID 101465412
2-(trifluoromethylsulfanyl)propylbenzene
CID 102526857
(2S)-2-benzyl-3,3,3-trifluoropropanoic acid
CID 101484262
1,3-diphenylpropan-2-ylsilane
CID 123615026
1,3-diphenylpropan-2-ylazanium chloride
CID 67842912
(2R,3R)-3-amino-1,1,1-trifluoro-4-phenylbutan-2-ol
CID 28820182
2-(1-phenylpropan-2-ylsulfanyl)propylbenzene
CID 54020094
2-phenylethane-1,1-diamine;dihydrochloride
CID 90190453
[(2R)-4,4,4-trifluoro-2-methylbutyl]benzene
CID 173350029
3-benzylsulfanyl-4,4,4-trifluorobutan-1-amine
CID 43753405
[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]azanium chloride
CID 10515061

Frequently Asked Questions

What is the IUPAC name of [3,3,3-trifluoro-2-(1,1,1-trifluoro-3-phenylpropan-2-yl)sulfanylpropyl]benzene?
The IUPAC name of [3,3,3-trifluoro-2-(1,1,1-trifluoro-3-phenylpropan-2-yl)sulfanylpropyl]benzene (CID 71651377) is [3,3,3-trifluoro-2-(1,1,1-trifluoro-3-phenylpropan-2-yl)sulfanylpropyl]benzene.
What is the SMILES notation for [3,3,3-trifluoro-2-(1,1,1-trifluoro-3-phenylpropan-2-yl)sulfanylpropyl]benzene?
The canonical SMILES for [3,3,3-trifluoro-2-(1,1,1-trifluoro-3-phenylpropan-2-yl)sulfanylpropyl]benzene is FC(F)(F)C(Cc1ccccc1)SC(Cc1ccccc1)C(F)(F)F.
What is the InChIKey of [3,3,3-trifluoro-2-(1,1,1-trifluoro-3-phenylpropan-2-yl)sulfanylpropyl]benzene?
The InChIKey is NXHTVNWNTAWWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F6S/c19-17(20,21)15(11-13-7-3-1-4-8-13)25-16(18(22,23)24)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2.
What are the key properties of [3,3,3-trifluoro-2-(1,1,1-trifluoro-3-phenylpropan-2-yl)sulfanylpropyl]benzene?
[3,3,3-trifluoro-2-(1,1,1-trifluoro-3-phenylpropan-2-yl)sulfanylpropyl]benzene has a molecular weight of 378.38 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,3-trifluoro-2-(1,1,1-trifluoro-3-phenylpropan-2-yl)sulfanylpropyl]benzene is sourced from PubChem (CID 71651377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).