1-[bis(phenylsulfanyl)methyl]-2-fluoro-3-(trifluoromethyl)benzene

C20H14F4S2 — CID 11047501

IUPAC1-[bis(phenylsulfanyl)methyl]-2-fluoro-3-(trifluoromethyl)benzene
SMILESFc1c(C(Sc2ccccc2)Sc2ccccc2)cccc1C(F)(F)F
InChIInChI=1S/C20H14F4S2/c21-18-16(12-7-13-17(18)20(22,23)24)19(25-14-8-3-1-4-9-14)26-15-10-5-2-6-11-15/h1-13,19H
InChIKeyRDVSHCXTZNVLBV-UHFFFAOYSA-N
MW394.46 g/mol
LogP7.43
Rot. Bonds5

About 1-[bis(phenylsulfanyl)methyl]-2-fluoro-3-(trifluoromethyl)benzene

1-[bis(phenylsulfanyl)methyl]-2-fluoro-3-(trifluoromethyl)benzene (PubChem CID 11047501) has the molecular formula C20H14F4S2 and a molecular weight of 394.46 g/mol. Its IUPAC name is 1-[bis(phenylsulfanyl)methyl]-2-fluoro-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[bis(phenylsulfanyl)methyl]-2-fluoro-3-(trifluoromethyl)benzene
PubChem CID11047501
Molecular FormulaC20H14F4S2
Molecular Weight394.46 g/mol
Exact Mass394.05
IUPAC Name1-[bis(phenylsulfanyl)methyl]-2-fluoro-3-(trifluoromethyl)benzene
SMILESFc1c(C(Sc2ccccc2)Sc2ccccc2)cccc1C(F)(F)F
InChIInChI=1S/C20H14F4S2/c21-18-16(12-7-13-17(18)20(22,23)24)19(25-14-8-3-1-4-9-14)26-15-10-5-2-6-11-15/h1-13,19H
InChIKeyRDVSHCXTZNVLBV-UHFFFAOYSA-N
XLogP7.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.46
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(S)-[2-fluoro-3-(trifluoromethyl)phenyl]-phenylmethanol
CID 162539234
1-(dibromomethyl)-2-fluoro-3-(trifluoromethyl)benzene
CID 175976807
1-(difluoromethyl)-2-fluoro-3-(trifluoromethyl)benzene;hydrofluoride
CID 174776412
O-[[2-fluoro-3-(trifluoromethyl)phenyl]-phenylmethyl]hydroxylamine
CID 155557741
(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine
CID 171242278
1-[2-fluoro-3-(trifluoromethyl)phenyl]prop-2-enylhydrazine
CID 105250321
1-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 79016252
1-[bis(phenylsulfanyl)methyl]-4-(trifluoromethyl)benzene
CID 14604424
(1S,2R)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol
CID 118021056
(1R,2S)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol
CID 131342420
(3S)-3-amino-3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoic acid
CID 93491216
(1S,2R)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride
CID 171269091

Frequently Asked Questions

What is the IUPAC name of 1-[bis(phenylsulfanyl)methyl]-2-fluoro-3-(trifluoromethyl)benzene?
The IUPAC name of 1-[bis(phenylsulfanyl)methyl]-2-fluoro-3-(trifluoromethyl)benzene (CID 11047501) is 1-[bis(phenylsulfanyl)methyl]-2-fluoro-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[bis(phenylsulfanyl)methyl]-2-fluoro-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-[bis(phenylsulfanyl)methyl]-2-fluoro-3-(trifluoromethyl)benzene is Fc1c(C(Sc2ccccc2)Sc2ccccc2)cccc1C(F)(F)F.
What is the InChIKey of 1-[bis(phenylsulfanyl)methyl]-2-fluoro-3-(trifluoromethyl)benzene?
The InChIKey is RDVSHCXTZNVLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4S2/c21-18-16(12-7-13-17(18)20(22,23)24)19(25-14-8-3-1-4-9-14)26-15-10-5-2-6-11-15/h1-13,19H.
What are the key properties of 1-[bis(phenylsulfanyl)methyl]-2-fluoro-3-(trifluoromethyl)benzene?
1-[bis(phenylsulfanyl)methyl]-2-fluoro-3-(trifluoromethyl)benzene has a molecular weight of 394.46 g/mol, XLogP of 7.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(phenylsulfanyl)methyl]-2-fluoro-3-(trifluoromethyl)benzene is sourced from PubChem (CID 11047501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).