3-[bis(4-fluorophenyl)methyl]-5-(4-fluorophenyl)-3-(trifluoromethyl)thiophen-2-one

C24H14F6OS — CID 15503023

IUPAC3-[bis(4-fluorophenyl)methyl]-5-(4-fluorophenyl)-3-(trifluoromethyl)thiophen-2-one
SMILESO=C1SC(c2ccc(F)cc2)=CC1(C(c1ccc(F)cc1)c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C24H14F6OS/c25-17-7-1-14(2-8-17)20-13-23(22(31)32-20,24(28,29)30)21(15-3-9-18(26)10-4-15)16-5-11-19(27)12-6-16/h1-13,21H
InChIKeyIACBJOJIJOOKDF-UHFFFAOYSA-N
MW464.43 g/mol
LogP7.10
Rot. Bonds4

About 3-[bis(4-fluorophenyl)methyl]-5-(4-fluorophenyl)-3-(trifluoromethyl)thiophen-2-one

3-[bis(4-fluorophenyl)methyl]-5-(4-fluorophenyl)-3-(trifluoromethyl)thiophen-2-one (PubChem CID 15503023) has the molecular formula C24H14F6OS and a molecular weight of 464.43 g/mol. Its IUPAC name is 3-[bis(4-fluorophenyl)methyl]-5-(4-fluorophenyl)-3-(trifluoromethyl)thiophen-2-one.

Molecular Properties

Compound Name3-[bis(4-fluorophenyl)methyl]-5-(4-fluorophenyl)-3-(trifluoromethyl)thiophen-2-one
PubChem CID15503023
Molecular FormulaC24H14F6OS
Molecular Weight464.43 g/mol
Exact Mass464.07
IUPAC Name3-[bis(4-fluorophenyl)methyl]-5-(4-fluorophenyl)-3-(trifluoromethyl)thiophen-2-one
SMILESO=C1SC(c2ccc(F)cc2)=CC1(C(c1ccc(F)cc1)c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C24H14F6OS/c25-17-7-1-14(2-8-17)20-13-23(22(31)32-20,24(28,29)30)21(15-3-9-18(26)10-4-15)16-5-11-19(27)12-6-16/h1-13,21H
InChIKeyIACBJOJIJOOKDF-UHFFFAOYSA-N
XLogP7.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.43
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2,2-Bis[(2,3,4,5,6-pentafluorophenyl)sulfanyl]-3-phenylcyclobutan-1-one
CID 86199480
S-(2-phenylethyl) (3S)-4,4,4-trifluoro-3-phenylbutanethioate
CID 134958521
(2S)-2-[(E,2S)-2,4-bis(4-fluorophenyl)but-3-enyl]-2-phenylcyclopentan-1-one
CID 138981192
S-benzyl (2R)-2-[4-(trifluoromethyl)phenyl]propanethioate
CID 146168222
Bis[2-(2,4-difluorophenyl)-1-(trifluoromethylsulfanyl)cyclopropyl]methanone
CID 22167543
4-(4-Fluorophenyl)-2-isopropyl-5-phenyl-thiophenecarboxaldehyde
CID 86743024
S-[(4-tert-butylphenyl)methyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanethioate
CID 153632193
2,6-Bis(4-fluorophenyl)thian-4-one
CID 154091550
2,2-Bis(4-fluorophenyl)thian-3-one
CID 157214492
S-(3-phenylphenyl) 4-(2,4-difluorophenyl)butanethioate
CID 172773752
S-(trifluoromethyl) 1-phenylcyclohexa-2,4-diene-1-carbothioate
CID 174812578
2-benzylsulfanyl-3,3-bis(4-fluorophenyl)propanethioic S-acid
CID 175504409

Frequently Asked Questions

What is the IUPAC name of 3-[bis(4-fluorophenyl)methyl]-5-(4-fluorophenyl)-3-(trifluoromethyl)thiophen-2-one?
The IUPAC name of 3-[bis(4-fluorophenyl)methyl]-5-(4-fluorophenyl)-3-(trifluoromethyl)thiophen-2-one (CID 15503023) is 3-[bis(4-fluorophenyl)methyl]-5-(4-fluorophenyl)-3-(trifluoromethyl)thiophen-2-one.
What is the SMILES notation for 3-[bis(4-fluorophenyl)methyl]-5-(4-fluorophenyl)-3-(trifluoromethyl)thiophen-2-one?
The canonical SMILES for 3-[bis(4-fluorophenyl)methyl]-5-(4-fluorophenyl)-3-(trifluoromethyl)thiophen-2-one is O=C1SC(c2ccc(F)cc2)=CC1(C(c1ccc(F)cc1)c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of 3-[bis(4-fluorophenyl)methyl]-5-(4-fluorophenyl)-3-(trifluoromethyl)thiophen-2-one?
The InChIKey is IACBJOJIJOOKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F6OS/c25-17-7-1-14(2-8-17)20-13-23(22(31)32-20,24(28,29)30)21(15-3-9-18(26)10-4-15)16-5-11-19(27)12-6-16/h1-13,21H.
What are the key properties of 3-[bis(4-fluorophenyl)methyl]-5-(4-fluorophenyl)-3-(trifluoromethyl)thiophen-2-one?
3-[bis(4-fluorophenyl)methyl]-5-(4-fluorophenyl)-3-(trifluoromethyl)thiophen-2-one has a molecular weight of 464.43 g/mol, XLogP of 7.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(4-fluorophenyl)methyl]-5-(4-fluorophenyl)-3-(trifluoromethyl)thiophen-2-one is sourced from PubChem (CID 15503023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).