1-bromo-2-(1,1-difluoroethyl)-5-[2-(1,1-difluoroethyl)-4-fluorophenyl]-4-fluorobenzene

C16H11BrF6 — CID 138964920

IUPAC1-bromo-2-(1,1-difluoroethyl)-5-[2-(1,1-difluoroethyl)-4-fluorophenyl]-4-fluorobenzene
SMILESCC(F)(F)c1cc(F)c(-c2ccc(F)cc2C(C)(F)F)cc1Br
InChIInChI=1S/C16H11BrF6/c1-15(20,21)11-5-8(18)3-4-9(11)10-6-13(17)12(7-14(10)19)16(2,22)23/h3-7H,1-2H3
InChIKeyMEFBAHOUSBWJNN-UHFFFAOYSA-N
MW397.16 g/mol
LogP6.62
Rot. Bonds3

About 1-bromo-2-(1,1-difluoroethyl)-5-[2-(1,1-difluoroethyl)-4-fluorophenyl]-4-fluorobenzene

1-bromo-2-(1,1-difluoroethyl)-5-[2-(1,1-difluoroethyl)-4-fluorophenyl]-4-fluorobenzene (PubChem CID 138964920) has the molecular formula C16H11BrF6 and a molecular weight of 397.16 g/mol. Its IUPAC name is 1-bromo-2-(1,1-difluoroethyl)-5-[2-(1,1-difluoroethyl)-4-fluorophenyl]-4-fluorobenzene.

Molecular Properties

Compound Name1-bromo-2-(1,1-difluoroethyl)-5-[2-(1,1-difluoroethyl)-4-fluorophenyl]-4-fluorobenzene
PubChem CID138964920
Molecular FormulaC16H11BrF6
Molecular Weight397.16 g/mol
Exact Mass395.99
IUPAC Name1-bromo-2-(1,1-difluoroethyl)-5-[2-(1,1-difluoroethyl)-4-fluorophenyl]-4-fluorobenzene
SMILESCC(F)(F)c1cc(F)c(-c2ccc(F)cc2C(C)(F)F)cc1Br
InChIInChI=1S/C16H11BrF6/c1-15(20,21)11-5-8(18)3-4-9(11)10-6-13(17)12(7-14(10)19)16(2,22)23/h3-7H,1-2H3
InChIKeyMEFBAHOUSBWJNN-UHFFFAOYSA-N
XLogP6.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.16
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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CID 75754
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1-Bromo 4-fluoronaphthalene
CID 67647
5,11-Dibromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene [
CID 5200652
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CID 12541265
3-Bromo-4'-methylbiphenyl
CID 60112680
1-Bromo-7-methylnaphthalene
CID 347354
1-Bromo-6-methylnaphthalene
CID 640593
1-Bromo-2-methyl-3-(trifluoromethyl)benzene
CID 2775634
1-Bromo-2-(trifluoromethyl)naphthalene
CID 3118927
2-Bromo-1-methyl-4-(trifluoromethyl)benzene
CID 2779376
2-Bromo-4-methyl-1-(trifluoromethyl)benzene
CID 22371664

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(1,1-difluoroethyl)-5-[2-(1,1-difluoroethyl)-4-fluorophenyl]-4-fluorobenzene?
The IUPAC name of 1-bromo-2-(1,1-difluoroethyl)-5-[2-(1,1-difluoroethyl)-4-fluorophenyl]-4-fluorobenzene (CID 138964920) is 1-bromo-2-(1,1-difluoroethyl)-5-[2-(1,1-difluoroethyl)-4-fluorophenyl]-4-fluorobenzene.
What is the SMILES notation for 1-bromo-2-(1,1-difluoroethyl)-5-[2-(1,1-difluoroethyl)-4-fluorophenyl]-4-fluorobenzene?
The canonical SMILES for 1-bromo-2-(1,1-difluoroethyl)-5-[2-(1,1-difluoroethyl)-4-fluorophenyl]-4-fluorobenzene is CC(F)(F)c1cc(F)c(-c2ccc(F)cc2C(C)(F)F)cc1Br.
What is the InChIKey of 1-bromo-2-(1,1-difluoroethyl)-5-[2-(1,1-difluoroethyl)-4-fluorophenyl]-4-fluorobenzene?
The InChIKey is MEFBAHOUSBWJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF6/c1-15(20,21)11-5-8(18)3-4-9(11)10-6-13(17)12(7-14(10)19)16(2,22)23/h3-7H,1-2H3.
What are the key properties of 1-bromo-2-(1,1-difluoroethyl)-5-[2-(1,1-difluoroethyl)-4-fluorophenyl]-4-fluorobenzene?
1-bromo-2-(1,1-difluoroethyl)-5-[2-(1,1-difluoroethyl)-4-fluorophenyl]-4-fluorobenzene has a molecular weight of 397.16 g/mol, XLogP of 6.62, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(1,1-difluoroethyl)-5-[2-(1,1-difluoroethyl)-4-fluorophenyl]-4-fluorobenzene is sourced from PubChem (CID 138964920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).