1-bromo-4-[4-[difluoro(methylsulfanyl)methoxy]phenyl]benzene

C14H11BrF2OS — CID 23242779

IUPAC1-bromo-4-[4-[difluoro(methylsulfanyl)methoxy]phenyl]benzene
SMILESCSC(F)(F)Oc1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C14H11BrF2OS/c1-19-14(16,17)18-13-8-4-11(5-9-13)10-2-6-12(15)7-3-10/h2-9H,1H3
InChIKeyIKHXTECGEDDDDF-UHFFFAOYSA-N
MW345.21 g/mol
LogP5.41
Rot. Bonds4

About 1-bromo-4-[4-[difluoro(methylsulfanyl)methoxy]phenyl]benzene

1-bromo-4-[4-[difluoro(methylsulfanyl)methoxy]phenyl]benzene (PubChem CID 23242779) has the molecular formula C14H11BrF2OS and a molecular weight of 345.21 g/mol. Its IUPAC name is 1-bromo-4-[4-[difluoro(methylsulfanyl)methoxy]phenyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[4-[difluoro(methylsulfanyl)methoxy]phenyl]benzene
PubChem CID23242779
Molecular FormulaC14H11BrF2OS
Molecular Weight345.21 g/mol
Exact Mass343.97
IUPAC Name1-bromo-4-[4-[difluoro(methylsulfanyl)methoxy]phenyl]benzene
SMILESCSC(F)(F)Oc1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C14H11BrF2OS/c1-19-14(16,17)18-13-8-4-11(5-9-13)10-2-6-12(15)7-3-10/h2-9H,1H3
InChIKeyIKHXTECGEDDDDF-UHFFFAOYSA-N
XLogP5.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.21
LogP ≤ 55.41
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

1-(4-bromophenoxy)-1,1-difluoro-2-methylpropan-2-ol
CID 169242990
1-(2-bromo-1,1,2,2-tetrafluoroethoxy)-4-[4-(2-bromo-1,1,2,2-tetrafluoroethoxy)phenyl]benzene
CID 22467799
1-bromo-4-(trifluoromethoxy)benzene;trifluoromethoxybenzene
CID 157398822
magnesium;1-bromo-4-(1,1,2,2,2-pentafluoroethoxy)benzene;hydride
CID 173455323
1-bromo-4-[4-[4-(4-bromophenyl)phenyl]phenyl]benzene
CID 59775505
2-(4-bromophenoxy)-2,2-difluoroethanol
CID 118664754
O-[4-(4-bromophenyl)phenyl]hydroxylamine
CID 71082038
tetrakis(1-bromo-4-(4-bromophenyl)benzene) disulfide
CID 173034951
1-bromo-4-(1,1-difluoroethoxy)benzene;O-(4-bromophenyl) ethanethioate
CID 162098488
1-bromo-4-(1-bromo-2-methylpropan-2-yl)oxybenzene
CID 68761219
[4-(4-bromophenyl)phenyl] 2,2-dimethylpropanoate
CID 22447512
1-bromo-4-[4-[4-(trifluoromethoxy)phenyl]butyl]benzene
CID 90901718

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[4-[difluoro(methylsulfanyl)methoxy]phenyl]benzene?
The IUPAC name of 1-bromo-4-[4-[difluoro(methylsulfanyl)methoxy]phenyl]benzene (CID 23242779) is 1-bromo-4-[4-[difluoro(methylsulfanyl)methoxy]phenyl]benzene.
What is the SMILES notation for 1-bromo-4-[4-[difluoro(methylsulfanyl)methoxy]phenyl]benzene?
The canonical SMILES for 1-bromo-4-[4-[difluoro(methylsulfanyl)methoxy]phenyl]benzene is CSC(F)(F)Oc1ccc(-c2ccc(Br)cc2)cc1.
What is the InChIKey of 1-bromo-4-[4-[difluoro(methylsulfanyl)methoxy]phenyl]benzene?
The InChIKey is IKHXTECGEDDDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF2OS/c1-19-14(16,17)18-13-8-4-11(5-9-13)10-2-6-12(15)7-3-10/h2-9H,1H3.
What are the key properties of 1-bromo-4-[4-[difluoro(methylsulfanyl)methoxy]phenyl]benzene?
1-bromo-4-[4-[difluoro(methylsulfanyl)methoxy]phenyl]benzene has a molecular weight of 345.21 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[4-[difluoro(methylsulfanyl)methoxy]phenyl]benzene is sourced from PubChem (CID 23242779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).