5-bromo-2-[[3,5-difluoro-4-(trifluoromethylsulfanyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene

C14H4BrF9OS — CID 58756020

IUPAC5-bromo-2-[[3,5-difluoro-4-(trifluoromethylsulfanyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene
SMILESFc1cc(OC(F)(F)c2c(F)cc(Br)cc2F)cc(F)c1SC(F)(F)F
InChIInChI=1S/C14H4BrF9OS/c15-5-1-7(16)11(8(17)2-5)13(20,21)25-6-3-9(18)12(10(19)4-6)26-14(22,23)24/h1-4H
InChIKeyMURBHPWSBHKJCL-UHFFFAOYSA-N
MW471.14 g/mol
LogP6.75
Rot. Bonds4

About 5-bromo-2-[[3,5-difluoro-4-(trifluoromethylsulfanyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene

5-bromo-2-[[3,5-difluoro-4-(trifluoromethylsulfanyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene (PubChem CID 58756020) has the molecular formula C14H4BrF9OS and a molecular weight of 471.14 g/mol. Its IUPAC name is 5-bromo-2-[[3,5-difluoro-4-(trifluoromethylsulfanyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name5-bromo-2-[[3,5-difluoro-4-(trifluoromethylsulfanyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene
PubChem CID58756020
Molecular FormulaC14H4BrF9OS
Molecular Weight471.14 g/mol
Exact Mass469.90
IUPAC Name5-bromo-2-[[3,5-difluoro-4-(trifluoromethylsulfanyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene
SMILESFc1cc(OC(F)(F)c2c(F)cc(Br)cc2F)cc(F)c1SC(F)(F)F
InChIInChI=1S/C14H4BrF9OS/c15-5-1-7(16)11(8(17)2-5)13(20,21)25-6-3-9(18)12(10(19)4-6)26-14(22,23)24/h1-4H
InChIKeyMURBHPWSBHKJCL-UHFFFAOYSA-N
XLogP6.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.14
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-bromo-2-[[3,5-difluoro-4-(trifluoromethylsulfanyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-2-[(4-bromophenoxy)-difluoromethyl]-1,3-difluorobenzene
CID 86677430
[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]boronic acid
CID 58444589
5-chloro-2-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluorobenzene
CID 58738373
[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]boronic acid
CID 172764620
2-[difluoro-(4-methylphenoxy)methyl]-1,3-difluoro-5-methylbenzene
CID 21138534
5-(2,4-difluorophenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 58738363
2-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-(2,4,6-trifluorophenyl)benzene
CID 58738400
5-bromo-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;[4-(4-cycloheptylphenyl)-2-fluorophenyl]boronic acid;[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]cycloheptane
CID 160923137
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-[4-(4-prop-2-enoxyphenyl)phenyl]ethynyl]benzene
CID 129037412
2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-pentylbenzene
CID 22440512
2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-5-[13-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-7,7-difluorotridecoxy]-1,3-difluorobenzene
CID 122542654
2-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-[(E)-prop-1-enyl]benzene
CID 89308321

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[3,5-difluoro-4-(trifluoromethylsulfanyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene?
The IUPAC name of 5-bromo-2-[[3,5-difluoro-4-(trifluoromethylsulfanyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene (CID 58756020) is 5-bromo-2-[[3,5-difluoro-4-(trifluoromethylsulfanyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene.
What is the SMILES notation for 5-bromo-2-[[3,5-difluoro-4-(trifluoromethylsulfanyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene?
The canonical SMILES for 5-bromo-2-[[3,5-difluoro-4-(trifluoromethylsulfanyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene is Fc1cc(OC(F)(F)c2c(F)cc(Br)cc2F)cc(F)c1SC(F)(F)F.
What is the InChIKey of 5-bromo-2-[[3,5-difluoro-4-(trifluoromethylsulfanyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene?
The InChIKey is MURBHPWSBHKJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H4BrF9OS/c15-5-1-7(16)11(8(17)2-5)13(20,21)25-6-3-9(18)12(10(19)4-6)26-14(22,23)24/h1-4H.
What are the key properties of 5-bromo-2-[[3,5-difluoro-4-(trifluoromethylsulfanyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene?
5-bromo-2-[[3,5-difluoro-4-(trifluoromethylsulfanyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene has a molecular weight of 471.14 g/mol, XLogP of 6.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[3,5-difluoro-4-(trifluoromethylsulfanyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene is sourced from PubChem (CID 58756020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).