1-bromo-3-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-5-chlorobenzene

C17H12Br2ClF3 — CID 138701823

IUPAC1-bromo-3-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-5-chlorobenzene
SMILESCc1ccc(/C=C/C(c2cc(Cl)cc(Br)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C17H12Br2ClF3/c1-10-2-3-11(6-16(10)19)4-5-15(17(21,22)23)12-7-13(18)9-14(20)8-12/h2-9,15H,1H3/b5-4+
InChIKeyZQYHKRZGBREIKD-SNAWJCMRSA-N
MW468.54 g/mol
LogP7.53
Rot. Bonds3

About 1-bromo-3-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-5-chlorobenzene

1-bromo-3-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-5-chlorobenzene (PubChem CID 138701823) has the molecular formula C17H12Br2ClF3 and a molecular weight of 468.54 g/mol. Its IUPAC name is 1-bromo-3-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-5-chlorobenzene.

Molecular Properties

Compound Name1-bromo-3-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-5-chlorobenzene
PubChem CID138701823
Molecular FormulaC17H12Br2ClF3
Molecular Weight468.54 g/mol
Exact Mass465.89
IUPAC Name1-bromo-3-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-5-chlorobenzene
SMILESCc1ccc(/C=C/C(c2cc(Cl)cc(Br)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C17H12Br2ClF3/c1-10-2-3-11(6-16(10)19)4-5-15(17(21,22)23)12-7-13(18)9-14(20)8-12/h2-9,15H,1H3/b5-4+
InChIKeyZQYHKRZGBREIKD-SNAWJCMRSA-N
XLogP7.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.54
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

3-Bromo-5-chlorobiphenyl
CID 14452541
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CID 15788411
1-Bromo-2-(bromomethyl)-4-chloro-5-(4-ethylbenzyl)benzene
CID 68740201
2-Bromo-4-[2,2-dichloro-1-(4-chlorophenyl)ethenyl]-1-(trifluoromethyl)benzene
CID 21987514
1-Bromo-5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethylbenzene
CID 58330434
3-Bromo-4'-chloro-4-ethyl-2'-fluorobiphenyl
CID 59450507
1-Bromo-2-(3-chlorophenyl)-3-fluorobenzene
CID 68696359
4-[(3-Bromophenyl)methyl]-2-chloro-1-fluorobenzene
CID 71161527
2-(3-Bromophenyl)-4-chloro-1-fluorobenzene
CID 83666009
1-Bromo-3-chloro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)benzene
CID 89957758
1-Bromo-3-chloro-2-[2-ethyl-4-methyl-6-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene
CID 91124518

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-5-chlorobenzene?
The IUPAC name of 1-bromo-3-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-5-chlorobenzene (CID 138701823) is 1-bromo-3-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-5-chlorobenzene.
What is the SMILES notation for 1-bromo-3-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-5-chlorobenzene?
The canonical SMILES for 1-bromo-3-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-5-chlorobenzene is Cc1ccc(/C=C/C(c2cc(Cl)cc(Br)c2)C(F)(F)F)cc1Br.
What is the InChIKey of 1-bromo-3-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-5-chlorobenzene?
The InChIKey is ZQYHKRZGBREIKD-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H12Br2ClF3/c1-10-2-3-11(6-16(10)19)4-5-15(17(21,22)23)12-7-13(18)9-14(20)8-12/h2-9,15H,1H3/b5-4+.
What are the key properties of 1-bromo-3-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-5-chlorobenzene?
1-bromo-3-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-5-chlorobenzene has a molecular weight of 468.54 g/mol, XLogP of 7.53, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-5-chlorobenzene is sourced from PubChem (CID 138701823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).