2-bromo-4-[2-(3-bromo-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-(trifluoromethyl)benzene

C17H9Br2F9 — CID 20667256

IUPAC2-bromo-4-[2-(3-bromo-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-(trifluoromethyl)benzene
SMILESCc1ccc(C(c2ccc(C(F)(F)F)c(Br)c2)(C(F)(F)F)C(F)(F)F)cc1Br
InChIInChI=1S/C17H9Br2F9/c1-8-2-3-9(6-12(8)18)14(16(23,24)25,17(26,27)28)10-4-5-11(13(19)7-10)15(20,21)22/h2-7H,1H3
InChIKeySQYXYEIJVPOPGH-UHFFFAOYSA-N
MW544.05 g/mol
LogP7.95
Rot. Bonds2

About 2-bromo-4-[2-(3-bromo-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-(trifluoromethyl)benzene

2-bromo-4-[2-(3-bromo-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-(trifluoromethyl)benzene (PubChem CID 20667256) has the molecular formula C17H9Br2F9 and a molecular weight of 544.05 g/mol. Its IUPAC name is 2-bromo-4-[2-(3-bromo-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-bromo-4-[2-(3-bromo-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-(trifluoromethyl)benzene
PubChem CID20667256
Molecular FormulaC17H9Br2F9
Molecular Weight544.05 g/mol
Exact Mass541.89
IUPAC Name2-bromo-4-[2-(3-bromo-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-(trifluoromethyl)benzene
SMILESCc1ccc(C(c2ccc(C(F)(F)F)c(Br)c2)(C(F)(F)F)C(F)(F)F)cc1Br
InChIInChI=1S/C17H9Br2F9/c1-8-2-3-9(6-12(8)18)14(16(23,24)25,17(26,27)28)10-4-5-11(13(19)7-10)15(20,21)22/h2-7H,1H3
InChIKeySQYXYEIJVPOPGH-UHFFFAOYSA-N
XLogP7.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.05
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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CID 154302
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CID 4198863
5,11-Dibromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene [
CID 5200652
2,2'-Dibromo-4,4'-di-tert-butyl-biphenyl
CID 12541265
2-Bromo-1-(bromomethyl)-4-tert-butylbenzene
CID 45357695
3-Bromo-4'-methylbiphenyl
CID 60112680
2-Bromo-4-tert-butyl-1-methylbenzene
CID 320077
2-Bromo-1-methyl-4-(trifluoromethyl)benzene
CID 2779376
2-Bromo-4-methyl-1-(trifluoromethyl)benzene
CID 22371664
4-Bromo-4'-(trifluoromethyl)biphenyl
CID 12712349
2-Bromo-1,4-di-tert-butylbenzene
CID 620135
1-Bromo-2-[3-(trifluoromethyl)phenyl]benzene
CID 53663007

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[2-(3-bromo-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-(trifluoromethyl)benzene?
The IUPAC name of 2-bromo-4-[2-(3-bromo-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-(trifluoromethyl)benzene (CID 20667256) is 2-bromo-4-[2-(3-bromo-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-(trifluoromethyl)benzene.
What is the SMILES notation for 2-bromo-4-[2-(3-bromo-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-(trifluoromethyl)benzene?
The canonical SMILES for 2-bromo-4-[2-(3-bromo-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-(trifluoromethyl)benzene is Cc1ccc(C(c2ccc(C(F)(F)F)c(Br)c2)(C(F)(F)F)C(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-4-[2-(3-bromo-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-(trifluoromethyl)benzene?
The InChIKey is SQYXYEIJVPOPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Br2F9/c1-8-2-3-9(6-12(8)18)14(16(23,24)25,17(26,27)28)10-4-5-11(13(19)7-10)15(20,21)22/h2-7H,1H3.
What are the key properties of 2-bromo-4-[2-(3-bromo-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-(trifluoromethyl)benzene?
2-bromo-4-[2-(3-bromo-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-(trifluoromethyl)benzene has a molecular weight of 544.05 g/mol, XLogP of 7.95, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[2-(3-bromo-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-(trifluoromethyl)benzene is sourced from PubChem (CID 20667256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).