1-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanyl-4-(trifluoromethyl)benzene

C25H21F5OS — CID 162623346

IUPAC1-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanyl-4-(trifluoromethyl)benzene
SMILESFC(F)=CC(CCc1ccc(OCc2ccccc2)cc1)Sc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H21F5OS/c26-24(27)16-23(32-22-14-9-20(10-15-22)25(28,29)30)13-8-18-6-11-21(12-7-18)31-17-19-4-2-1-3-5-19/h1-7,9-12,14-16,23H,8,13,17H2
InChIKeyJUHVXSRWUGRAGI-UHFFFAOYSA-N
MW464.50 g/mol
LogP8.16
Rot. Bonds9

About 1-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanyl-4-(trifluoromethyl)benzene

1-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanyl-4-(trifluoromethyl)benzene (PubChem CID 162623346) has the molecular formula C25H21F5OS and a molecular weight of 464.50 g/mol. Its IUPAC name is 1-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanyl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanyl-4-(trifluoromethyl)benzene
PubChem CID162623346
Molecular FormulaC25H21F5OS
Molecular Weight464.50 g/mol
Exact Mass464.12
IUPAC Name1-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanyl-4-(trifluoromethyl)benzene
SMILESFC(F)=CC(CCc1ccc(OCc2ccccc2)cc1)Sc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H21F5OS/c26-24(27)16-23(32-22-14-9-20(10-15-22)25(28,29)30)13-8-18-6-11-21(12-7-18)31-17-19-4-2-1-3-5-19/h1-7,9-12,14-16,23H,8,13,17H2
InChIKeyJUHVXSRWUGRAGI-UHFFFAOYSA-N
XLogP8.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.50
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(Benzyloxy)-4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}benzene
CID 146026050
Bis (4-methylphenyl)-
CID 140202473
(Trifluoromethyl)(4-((4-((trifluoromethyl)thio)benzyl)oxy)phenyl)sulfane
CID 145991728
1-((2-Methyl-2-(4-((trifluoromethyl)thio)phenyl)propoxy)methyl)-3-phenoxybenzene
CID 3027314
Benzene, 1-((2-(4-(methylthio)phenyl)-2-methylpropoxy)methyl)-3-phenoxy-
CID 3067131
Benzene, 1-((2-(4-(ethylthio)phenyl)-2-methylpropoxy)methyl)-3-phenoxy-
CID 3067203
Benzene, 1-fluoro-4-((2-(4-((1-methylethyl)thio)phenyl)-2-methylpropoxy)methyl)-2-phenoxy-
CID 3068494
1,1,1-Trifluoro-3-[4-(4-phenylphenoxy)butylsulfanyl]propan-2-one
CID 44343095
1-methoxy-4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene
CID 70695191
Benzene, 1-methoxy-4-(1-(phenylthio)pentyl)-
CID 208881
Ethane, 1-(4-methoxyphenyl)-1-phenylthio-
CID 3045428
Benzene, 1-methoxy-4-(1-(phenylthio)propyl)-
CID 3045429

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanyl-4-(trifluoromethyl)benzene?
The IUPAC name of 1-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanyl-4-(trifluoromethyl)benzene (CID 162623346) is 1-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanyl-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanyl-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanyl-4-(trifluoromethyl)benzene is FC(F)=CC(CCc1ccc(OCc2ccccc2)cc1)Sc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanyl-4-(trifluoromethyl)benzene?
The InChIKey is JUHVXSRWUGRAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F5OS/c26-24(27)16-23(32-22-14-9-20(10-15-22)25(28,29)30)13-8-18-6-11-21(12-7-18)31-17-19-4-2-1-3-5-19/h1-7,9-12,14-16,23H,8,13,17H2.
What are the key properties of 1-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanyl-4-(trifluoromethyl)benzene?
1-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanyl-4-(trifluoromethyl)benzene has a molecular weight of 464.50 g/mol, XLogP of 8.16, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanyl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 162623346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).