2-bromo-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)benzene

C10H3BrF10 — CID 123549410

IUPAC2-bromo-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccc(C(F)(C(F)(F)F)C(F)(F)F)c(Br)c1
InChIInChI=1S/C10H3BrF10/c11-6-3-4(8(13,14)15)1-2-5(6)7(12,9(16,17)18)10(19,20)21/h1-3H
InChIKeyDZTWSCIUCHEWAW-UHFFFAOYSA-N
MW393.02 g/mol
LogP5.76
Rot. Bonds1

About 2-bromo-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)benzene

2-bromo-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)benzene (PubChem CID 123549410) has the molecular formula C10H3BrF10 and a molecular weight of 393.02 g/mol. Its IUPAC name is 2-bromo-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-bromo-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)benzene
PubChem CID123549410
Molecular FormulaC10H3BrF10
Molecular Weight393.02 g/mol
Exact Mass391.93
IUPAC Name2-bromo-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccc(C(F)(C(F)(F)F)C(F)(F)F)c(Br)c1
InChIInChI=1S/C10H3BrF10/c11-6-3-4(8(13,14)15)1-2-5(6)7(12,9(16,17)18)10(19,20)21/h1-3H
InChIKeyDZTWSCIUCHEWAW-UHFFFAOYSA-N
XLogP5.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.02
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-bromo-1-(2-methylbutan-2-yl)-4-(trifluoromethyl)benzene
CID 154951797
1-bromo-2-tert-butyl-4-(trifluoromethyl)benzene
CID 145078321
1-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)benzene
CID 154685385
2-bromo-1-methyl-4-(trifluoromethyl)benzene
CID 2779376
1-bromo-2-(2-fluorophenyl)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-(trifluoromethyl)benzene
CID 173054694
1,5-bis[2,5-bis(trifluoromethyl)phenyl]-2,4-bis(trifluoromethyl)benzene
CID 161467485
1-(4-bromo-3-methylphenyl)-2,4-bis(trifluoromethyl)benzene
CID 164892534
1-[bromo(difluoro)methyl]-4-(trifluoromethyl)benzene
CID 640457
1-(4-bromophenyl)-2,4-bis(trifluoromethyl)benzene
CID 173271329
(1S)-1-[2-bromo-4-(trifluoromethyl)phenyl]ethanamine
CID 131172048
2-bromo-1-(methoxymethyl)-4-(trifluoromethyl)benzene
CID 91883137
2-bromo-1-(dimethoxymethyl)-4-(trifluoromethyl)benzene
CID 169138139

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)benzene?
The IUPAC name of 2-bromo-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)benzene (CID 123549410) is 2-bromo-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-bromo-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-bromo-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)benzene is FC(F)(F)c1ccc(C(F)(C(F)(F)F)C(F)(F)F)c(Br)c1.
What is the InChIKey of 2-bromo-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)benzene?
The InChIKey is DZTWSCIUCHEWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3BrF10/c11-6-3-4(8(13,14)15)1-2-5(6)7(12,9(16,17)18)10(19,20)21/h1-3H.
What are the key properties of 2-bromo-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)benzene?
2-bromo-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)benzene has a molecular weight of 393.02 g/mol, XLogP of 5.76, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 123549410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).