2-bromo-4-fluoro-1-[(4-fluorophenyl)sulfinylmethyl]benzene

C13H9BrF2OS — CID 64715851

IUPAC2-bromo-4-fluoro-1-[(4-fluorophenyl)sulfinylmethyl]benzene
SMILESO=S(Cc1ccc(F)cc1Br)c1ccc(F)cc1
InChIInChI=1S/C13H9BrF2OS/c14-13-7-11(16)2-1-9(13)8-18(17)12-5-3-10(15)4-6-12/h1-7H,8H2
InChIKeyQZUYHKLMWTZPDG-UHFFFAOYSA-N
MW331.18 g/mol
LogP4.04
Rot. Bonds3

About 2-bromo-4-fluoro-1-[(4-fluorophenyl)sulfinylmethyl]benzene

2-bromo-4-fluoro-1-[(4-fluorophenyl)sulfinylmethyl]benzene (PubChem CID 64715851) has the molecular formula C13H9BrF2OS and a molecular weight of 331.18 g/mol. Its IUPAC name is 2-bromo-4-fluoro-1-[(4-fluorophenyl)sulfinylmethyl]benzene.

Molecular Properties

Compound Name2-bromo-4-fluoro-1-[(4-fluorophenyl)sulfinylmethyl]benzene
PubChem CID64715851
Molecular FormulaC13H9BrF2OS
Molecular Weight331.18 g/mol
Exact Mass329.95
IUPAC Name2-bromo-4-fluoro-1-[(4-fluorophenyl)sulfinylmethyl]benzene
SMILESO=S(Cc1ccc(F)cc1Br)c1ccc(F)cc1
InChIInChI=1S/C13H9BrF2OS/c14-13-7-11(16)2-1-9(13)8-18(17)12-5-3-10(15)4-6-12/h1-7H,8H2
InChIKeyQZUYHKLMWTZPDG-UHFFFAOYSA-N
XLogP4.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.18
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-[(2-bromo-4-fluorophenyl)methylsulfinyl]benzoic acid
CID 60709209
4-[(2-bromo-4-fluorophenyl)methylsulfinyl]-2-fluoroaniline
CID 81190576
3-[(2-bromo-4-fluorophenyl)methylsulfinyl]-5-fluoroaniline
CID 81181942
[4-fluoro-2-[(4-fluorophenyl)sulfinylmethyl]phenyl]methanamine
CID 81328809
2-[(4-bromophenyl)sulfinylmethyl]-5-fluoroaniline
CID 64770378
[2-[(4-bromophenyl)sulfinylmethyl]-4-fluorophenyl]methanamine
CID 81328246
3-[(2-bromo-4-fluorophenyl)methylsulfinyl]-4-methylaniline
CID 81191015
2-[(2-bromo-4-fluorophenyl)methylsulfinyl]-3-chloroaniline
CID 81185478
3-bromo-4-[(2,5-difluorophenyl)sulfinylmethyl]aniline
CID 61289437
2-bromo-5-[(4-fluorophenyl)sulfinylmethyl]aniline
CID 113335459
1-fluoro-3-[(4-fluorophenyl)sulfinylmethyl]benzene
CID 63791219
3-[(2-bromo-4-fluorophenyl)methylsulfinyl]butan-1-amine
CID 81195511

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-1-[(4-fluorophenyl)sulfinylmethyl]benzene?
The IUPAC name of 2-bromo-4-fluoro-1-[(4-fluorophenyl)sulfinylmethyl]benzene (CID 64715851) is 2-bromo-4-fluoro-1-[(4-fluorophenyl)sulfinylmethyl]benzene.
What is the SMILES notation for 2-bromo-4-fluoro-1-[(4-fluorophenyl)sulfinylmethyl]benzene?
The canonical SMILES for 2-bromo-4-fluoro-1-[(4-fluorophenyl)sulfinylmethyl]benzene is O=S(Cc1ccc(F)cc1Br)c1ccc(F)cc1.
What is the InChIKey of 2-bromo-4-fluoro-1-[(4-fluorophenyl)sulfinylmethyl]benzene?
The InChIKey is QZUYHKLMWTZPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF2OS/c14-13-7-11(16)2-1-9(13)8-18(17)12-5-3-10(15)4-6-12/h1-7H,8H2.
What are the key properties of 2-bromo-4-fluoro-1-[(4-fluorophenyl)sulfinylmethyl]benzene?
2-bromo-4-fluoro-1-[(4-fluorophenyl)sulfinylmethyl]benzene has a molecular weight of 331.18 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-1-[(4-fluorophenyl)sulfinylmethyl]benzene is sourced from PubChem (CID 64715851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).