1-(difluoromethyl)-3-fluoro-2-(3-methoxy-4-phenylmethoxyphenyl)sulfanylbenzene

C21H17F3O2S — CID 143476464

IUPAC1-(difluoromethyl)-3-fluoro-2-(3-methoxy-4-phenylmethoxyphenyl)sulfanylbenzene
SMILESCOc1cc(Sc2c(F)cccc2C(F)F)ccc1OCc1ccccc1
InChIInChI=1S/C21H17F3O2S/c1-25-19-12-15(27-20-16(21(23)24)8-5-9-17(20)22)10-11-18(19)26-13-14-6-3-2-4-7-14/h2-12,21H,13H2,1H3
InChIKeyBCIMLSFHEFIUSO-UHFFFAOYSA-N
MW390.43 g/mol
LogP6.50
Rot. Bonds7

About 1-(difluoromethyl)-3-fluoro-2-(3-methoxy-4-phenylmethoxyphenyl)sulfanylbenzene

1-(difluoromethyl)-3-fluoro-2-(3-methoxy-4-phenylmethoxyphenyl)sulfanylbenzene (PubChem CID 143476464) has the molecular formula C21H17F3O2S and a molecular weight of 390.43 g/mol. Its IUPAC name is 1-(difluoromethyl)-3-fluoro-2-(3-methoxy-4-phenylmethoxyphenyl)sulfanylbenzene.

Molecular Properties

Compound Name1-(difluoromethyl)-3-fluoro-2-(3-methoxy-4-phenylmethoxyphenyl)sulfanylbenzene
PubChem CID143476464
Molecular FormulaC21H17F3O2S
Molecular Weight390.43 g/mol
Exact Mass390.09
IUPAC Name1-(difluoromethyl)-3-fluoro-2-(3-methoxy-4-phenylmethoxyphenyl)sulfanylbenzene
SMILESCOc1cc(Sc2c(F)cccc2C(F)F)ccc1OCc1ccccc1
InChIInChI=1S/C21H17F3O2S/c1-25-19-12-15(27-20-16(21(23)24)8-5-9-17(20)22)10-11-18(19)26-13-14-6-3-2-4-7-14/h2-12,21H,13H2,1H3
InChIKeyBCIMLSFHEFIUSO-UHFFFAOYSA-N
XLogP6.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.43
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

butan-2-one;2,4-difluoro-1-(3-methoxy-4-phenylmethoxyphenyl)sulfanylbenzene
CID 143476442
methane;2-methoxy-1-phenylmethoxy-4-(3-prop-1-en-2-ylphenyl)sulfanylbenzene;dihydrate
CID 143476615
(1R)-2,2-difluoro-1-(3-methoxy-4-phenylmethoxyphenyl)ethanamine;hydrochloride
CID 171244475
1-[2-(4-methoxy-3-phenylmethoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine
CID 1044030
2-fluoro-1-methoxy-3-methylsulfanyl-4-phenylmethoxybenzene
CID 164893709
3-methoxy-4-phenylmethoxyaniline
CID 27226
N-[[(2,6-difluorobenzoyl)amino]-(3-methoxy-4-phenylmethoxyphenyl)methyl]-2,6-difluorobenzamide
CID 2421298
3,3-difluoro-1-(3-methoxy-4-phenylmethoxyphenyl)propan-1-one
CID 146168049
4-(iodomethyl)-2-methoxy-1-phenylmethoxybenzene
CID 11164050
1,3-difluoro-2-methylsulfanyl-4-phenylmethoxybenzene
CID 164892505
(1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethane-1,2-diamine
CID 171214318
(1S)-1-(3-methoxy-4-phenylmethoxyphenyl)ethanol
CID 63364701

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-3-fluoro-2-(3-methoxy-4-phenylmethoxyphenyl)sulfanylbenzene?
The IUPAC name of 1-(difluoromethyl)-3-fluoro-2-(3-methoxy-4-phenylmethoxyphenyl)sulfanylbenzene (CID 143476464) is 1-(difluoromethyl)-3-fluoro-2-(3-methoxy-4-phenylmethoxyphenyl)sulfanylbenzene.
What is the SMILES notation for 1-(difluoromethyl)-3-fluoro-2-(3-methoxy-4-phenylmethoxyphenyl)sulfanylbenzene?
The canonical SMILES for 1-(difluoromethyl)-3-fluoro-2-(3-methoxy-4-phenylmethoxyphenyl)sulfanylbenzene is COc1cc(Sc2c(F)cccc2C(F)F)ccc1OCc1ccccc1.
What is the InChIKey of 1-(difluoromethyl)-3-fluoro-2-(3-methoxy-4-phenylmethoxyphenyl)sulfanylbenzene?
The InChIKey is BCIMLSFHEFIUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3O2S/c1-25-19-12-15(27-20-16(21(23)24)8-5-9-17(20)22)10-11-18(19)26-13-14-6-3-2-4-7-14/h2-12,21H,13H2,1H3.
What are the key properties of 1-(difluoromethyl)-3-fluoro-2-(3-methoxy-4-phenylmethoxyphenyl)sulfanylbenzene?
1-(difluoromethyl)-3-fluoro-2-(3-methoxy-4-phenylmethoxyphenyl)sulfanylbenzene has a molecular weight of 390.43 g/mol, XLogP of 6.50, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-3-fluoro-2-(3-methoxy-4-phenylmethoxyphenyl)sulfanylbenzene is sourced from PubChem (CID 143476464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).