1-(2,2-difluoropropylsulfinyl)-4-fluoro-2,5-dimethylbenzene

C11H13F3OS — CID 134569643

IUPAC1-(2,2-difluoropropylsulfinyl)-4-fluoro-2,5-dimethylbenzene
SMILESCc1cc(S(=O)CC(C)(F)F)c(C)cc1F
InChIInChI=1S/C11H13F3OS/c1-7-5-10(8(2)4-9(7)12)16(15)6-11(3,13)14/h4-5H,6H2,1-3H3
InChIKeyPPKFIPDCBCTIOO-UHFFFAOYSA-N
MW250.28 g/mol
LogP3.21
Rot. Bonds3

About 1-(2,2-difluoropropylsulfinyl)-4-fluoro-2,5-dimethylbenzene

1-(2,2-difluoropropylsulfinyl)-4-fluoro-2,5-dimethylbenzene (PubChem CID 134569643) has the molecular formula C11H13F3OS and a molecular weight of 250.28 g/mol. Its IUPAC name is 1-(2,2-difluoropropylsulfinyl)-4-fluoro-2,5-dimethylbenzene.

Molecular Properties

Compound Name1-(2,2-difluoropropylsulfinyl)-4-fluoro-2,5-dimethylbenzene
PubChem CID134569643
Molecular FormulaC11H13F3OS
Molecular Weight250.28 g/mol
Exact Mass250.06
IUPAC Name1-(2,2-difluoropropylsulfinyl)-4-fluoro-2,5-dimethylbenzene
SMILESCc1cc(S(=O)CC(C)(F)F)c(C)cc1F
InChIInChI=1S/C11H13F3OS/c1-7-5-10(8(2)4-9(7)12)16(15)6-11(3,13)14/h4-5H,6H2,1-3H3
InChIKeyPPKFIPDCBCTIOO-UHFFFAOYSA-N
XLogP3.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-fluoro-2,5-dimethylbenzenesulfinate
CID 166959828
3-[5-[(S)-2,2-difluoropropylsulfinyl]-2-fluoro-4-methylphenyl]quinazolin-4-one
CID 90305850
1-[5-(2,2-difluoropropylsulfinyl)-2,4-dimethylphenyl]-3-(trifluoromethyl)-1,2,4-triazole
CID 58173239
1-[2-fluoro-4-methyl-5-[(S)-2,2,2-trifluoroethylsulfinyl]phenyl]-3-(trifluoromethyl)-1,2,4-triazole
CID 88989974
2,2-difluoro-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-N'-methylethanimidamide
CID 134569805
1-[2-fluoro-4-methyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole
CID 51030011
2-[[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)anilino]methyl]-3-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one
CID 152904092
2-[2-fluoro-4-methyl-5-[(R)-2,2,2-trifluoroethylsulfinyl]phenyl]-3H-isoindol-1-one
CID 178073603
N'-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-6-methylpyridine-3-carboximidamide
CID 134569588
3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-6-methylquinazolin-4-one
CID 71510619
1,4-difluoro-2-methyl-5-(trifluoromethyl)benzene
CID 51000124
1-tert-butyl-4-fluoro-2,5-dimethylbenzene
CID 58173964

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoropropylsulfinyl)-4-fluoro-2,5-dimethylbenzene?
The IUPAC name of 1-(2,2-difluoropropylsulfinyl)-4-fluoro-2,5-dimethylbenzene (CID 134569643) is 1-(2,2-difluoropropylsulfinyl)-4-fluoro-2,5-dimethylbenzene.
What is the SMILES notation for 1-(2,2-difluoropropylsulfinyl)-4-fluoro-2,5-dimethylbenzene?
The canonical SMILES for 1-(2,2-difluoropropylsulfinyl)-4-fluoro-2,5-dimethylbenzene is Cc1cc(S(=O)CC(C)(F)F)c(C)cc1F.
What is the InChIKey of 1-(2,2-difluoropropylsulfinyl)-4-fluoro-2,5-dimethylbenzene?
The InChIKey is PPKFIPDCBCTIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3OS/c1-7-5-10(8(2)4-9(7)12)16(15)6-11(3,13)14/h4-5H,6H2,1-3H3.
What are the key properties of 1-(2,2-difluoropropylsulfinyl)-4-fluoro-2,5-dimethylbenzene?
1-(2,2-difluoropropylsulfinyl)-4-fluoro-2,5-dimethylbenzene has a molecular weight of 250.28 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoropropylsulfinyl)-4-fluoro-2,5-dimethylbenzene is sourced from PubChem (CID 134569643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).