1-[4-[(4-bromophenoxy)-difluoromethyl]-2-fluorophenyl]-2,3,4,5-tetrafluorobenzene

C19H8BrF7O — CID 118603322

IUPAC1-[4-[(4-bromophenoxy)-difluoromethyl]-2-fluorophenyl]-2,3,4,5-tetrafluorobenzene
SMILESFc1cc(C(F)(F)Oc2ccc(Br)cc2)ccc1-c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C19H8BrF7O/c20-10-2-4-11(5-3-10)28-19(26,27)9-1-6-12(14(21)7-9)13-8-15(22)17(24)18(25)16(13)23/h1-8H
InChIKeyFOCICLCOXAJBEV-UHFFFAOYSA-N
MW465.16 g/mol
LogP6.94
Rot. Bonds4

About 1-[4-[(4-bromophenoxy)-difluoromethyl]-2-fluorophenyl]-2,3,4,5-tetrafluorobenzene

1-[4-[(4-bromophenoxy)-difluoromethyl]-2-fluorophenyl]-2,3,4,5-tetrafluorobenzene (PubChem CID 118603322) has the molecular formula C19H8BrF7O and a molecular weight of 465.16 g/mol. Its IUPAC name is 1-[4-[(4-bromophenoxy)-difluoromethyl]-2-fluorophenyl]-2,3,4,5-tetrafluorobenzene.

Molecular Properties

Compound Name1-[4-[(4-bromophenoxy)-difluoromethyl]-2-fluorophenyl]-2,3,4,5-tetrafluorobenzene
PubChem CID118603322
Molecular FormulaC19H8BrF7O
Molecular Weight465.16 g/mol
Exact Mass463.96
IUPAC Name1-[4-[(4-bromophenoxy)-difluoromethyl]-2-fluorophenyl]-2,3,4,5-tetrafluorobenzene
SMILESFc1cc(C(F)(F)Oc2ccc(Br)cc2)ccc1-c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C19H8BrF7O/c20-10-2-4-11(5-3-10)28-19(26,27)9-1-6-12(14(21)7-9)13-8-15(22)17(24)18(25)16(13)23/h1-8H
InChIKeyFOCICLCOXAJBEV-UHFFFAOYSA-N
XLogP6.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.16
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-[(4-bromophenoxy)-difluoromethyl]-1,3-difluorobenzene
CID 86677430
1-[4-[difluoro-(4-methylphenoxy)methyl]phenyl]-2-fluoro-4-(4-methylphenyl)benzene;ethane
CID 145331542
5-[4-[4-[4-[difluoro-(4-methylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-methylbenzene
CID 145464102
1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]methoxy]-3,5-difluorophenyl]-2,3-difluoro-4-propylbenzene
CID 118603358
5-(4-chloro-2-fluorophenyl)-2-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluorobenzene
CID 58738407
1-bromo-4-(trifluoromethoxy)benzene;trifluoromethoxybenzene
CID 157398822
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-4-ethyl-2,3-difluorobenzene
CID 118601461
5-[difluoro-[4-[2-fluoro-4-[2-fluoro-4-(4-pentoxyphenyl)phenyl]phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene
CID 59328376
4-[4-[4-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenol
CID 134241601
1-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]phenyl]-2,3-difluoro-4-(4-methylphenyl)benzene
CID 135223713
2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]phenyl]-5-pentylpyrimidine
CID 58383520
5-(2,4-difluorophenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 58738363

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-bromophenoxy)-difluoromethyl]-2-fluorophenyl]-2,3,4,5-tetrafluorobenzene?
The IUPAC name of 1-[4-[(4-bromophenoxy)-difluoromethyl]-2-fluorophenyl]-2,3,4,5-tetrafluorobenzene (CID 118603322) is 1-[4-[(4-bromophenoxy)-difluoromethyl]-2-fluorophenyl]-2,3,4,5-tetrafluorobenzene.
What is the SMILES notation for 1-[4-[(4-bromophenoxy)-difluoromethyl]-2-fluorophenyl]-2,3,4,5-tetrafluorobenzene?
The canonical SMILES for 1-[4-[(4-bromophenoxy)-difluoromethyl]-2-fluorophenyl]-2,3,4,5-tetrafluorobenzene is Fc1cc(C(F)(F)Oc2ccc(Br)cc2)ccc1-c1cc(F)c(F)c(F)c1F.
What is the InChIKey of 1-[4-[(4-bromophenoxy)-difluoromethyl]-2-fluorophenyl]-2,3,4,5-tetrafluorobenzene?
The InChIKey is FOCICLCOXAJBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H8BrF7O/c20-10-2-4-11(5-3-10)28-19(26,27)9-1-6-12(14(21)7-9)13-8-15(22)17(24)18(25)16(13)23/h1-8H.
What are the key properties of 1-[4-[(4-bromophenoxy)-difluoromethyl]-2-fluorophenyl]-2,3,4,5-tetrafluorobenzene?
1-[4-[(4-bromophenoxy)-difluoromethyl]-2-fluorophenyl]-2,3,4,5-tetrafluorobenzene has a molecular weight of 465.16 g/mol, XLogP of 6.94, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-bromophenoxy)-difluoromethyl]-2-fluorophenyl]-2,3,4,5-tetrafluorobenzene is sourced from PubChem (CID 118603322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).