1-bromo-4-(1,1,1-trifluorobuta-2,3-dien-2-yl)benzene

C10H6BrF3 — CID 86091105

IUPAC1-bromo-4-(1,1,1-trifluorobuta-2,3-dien-2-yl)benzene
SMILESC=C=C(c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C10H6BrF3/c1-2-9(10(12,13)14)7-3-5-8(11)6-4-7/h3-6H,1H2
InChIKeyPJMDZKMJIYZAHL-UHFFFAOYSA-N
MW263.06 g/mol
LogP4.18
Rot. Bonds1

About 1-bromo-4-(1,1,1-trifluorobuta-2,3-dien-2-yl)benzene

1-bromo-4-(1,1,1-trifluorobuta-2,3-dien-2-yl)benzene (PubChem CID 86091105) has the molecular formula C10H6BrF3 and a molecular weight of 263.06 g/mol. Its IUPAC name is 1-bromo-4-(1,1,1-trifluorobuta-2,3-dien-2-yl)benzene.

Molecular Properties

Compound Name1-bromo-4-(1,1,1-trifluorobuta-2,3-dien-2-yl)benzene
PubChem CID86091105
Molecular FormulaC10H6BrF3
Molecular Weight263.06 g/mol
Exact Mass261.96
IUPAC Name1-bromo-4-(1,1,1-trifluorobuta-2,3-dien-2-yl)benzene
SMILESC=C=C(c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C10H6BrF3/c1-2-9(10(12,13)14)7-3-5-8(11)6-4-7/h3-6H,1H2
InChIKeyPJMDZKMJIYZAHL-UHFFFAOYSA-N
XLogP4.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.06
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

4-Bromotoluene
CID 7805
4-Bromobiphenyl
CID 7101
4,4'-Dibromobiphenyl
CID 7110
4-Bromobenzyl bromide
CID 68527
1-Bromo-4-ethylbenzene
CID 15313
4-Bromostyrene
CID 16263
Benzeneacetonitrile, 4-bromo-
CID 27914
Benzene, 1-bromo-2-(trifluoromethyl)-
CID 9806
4-Bromo-2-fluorobenzyl bromide
CID 2733660
alpha-Bromostyrene
CID 66828
1-Bromo-4-propylbenzene
CID 136374
2-Bromostyrene
CID 16264

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(1,1,1-trifluorobuta-2,3-dien-2-yl)benzene?
The IUPAC name of 1-bromo-4-(1,1,1-trifluorobuta-2,3-dien-2-yl)benzene (CID 86091105) is 1-bromo-4-(1,1,1-trifluorobuta-2,3-dien-2-yl)benzene.
What is the SMILES notation for 1-bromo-4-(1,1,1-trifluorobuta-2,3-dien-2-yl)benzene?
The canonical SMILES for 1-bromo-4-(1,1,1-trifluorobuta-2,3-dien-2-yl)benzene is C=C=C(c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of 1-bromo-4-(1,1,1-trifluorobuta-2,3-dien-2-yl)benzene?
The InChIKey is PJMDZKMJIYZAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF3/c1-2-9(10(12,13)14)7-3-5-8(11)6-4-7/h3-6H,1H2.
What are the key properties of 1-bromo-4-(1,1,1-trifluorobuta-2,3-dien-2-yl)benzene?
1-bromo-4-(1,1,1-trifluorobuta-2,3-dien-2-yl)benzene has a molecular weight of 263.06 g/mol, XLogP of 4.18, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(1,1,1-trifluorobuta-2,3-dien-2-yl)benzene is sourced from PubChem (CID 86091105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).