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

C18H12BrClF6 — CID 134217781

IUPAC1-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-3-chloro-5-(trifluoromethyl)benzene
SMILESCc1ccc(/C=C/C(c2cc(Cl)cc(C(F)(F)F)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C18H12BrClF6/c1-10-2-3-11(6-16(10)19)4-5-15(18(24,25)26)12-7-13(17(21,22)23)9-14(20)8-12/h2-9,15H,1H3/b5-4+
InChIKeyYVBQHZHPQVRVLK-SNAWJCMRSA-N
MW457.64 g/mol
LogP7.79
Rot. Bonds3

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

1-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-3-chloro-5-(trifluoromethyl)benzene (PubChem CID 134217781) has the molecular formula C18H12BrClF6 and a molecular weight of 457.64 g/mol. Its IUPAC name is 1-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-3-chloro-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-3-chloro-5-(trifluoromethyl)benzene
PubChem CID134217781
Molecular FormulaC18H12BrClF6
Molecular Weight457.64 g/mol
Exact Mass455.97
IUPAC Name1-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-3-chloro-5-(trifluoromethyl)benzene
SMILESCc1ccc(/C=C/C(c2cc(Cl)cc(C(F)(F)F)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C18H12BrClF6/c1-10-2-3-11(6-16(10)19)4-5-15(18(24,25)26)12-7-13(17(21,22)23)9-14(20)8-12/h2-9,15H,1H3/b5-4+
InChIKeyYVBQHZHPQVRVLK-SNAWJCMRSA-N
XLogP7.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.64
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-((Z)-2-bromo-3-methylstyryl)-4-((Z)-2-bromo-5-chlorostyryl)-2,3-difluorobenzene
CID 167713766
1-Bromo-2-(bromomethyl)-4-chloro-5-(4-ethylbenzyl)benzene
CID 68740201
2-Bromo-1-methyl-4-[4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)phenyl]benzene
CID 21677927
2-Bromo-4-[2,2-dichloro-1-(4-chlorophenyl)ethenyl]-1-(trifluoromethyl)benzene
CID 21987514
2-Bromo-1-chloro-3,4-bis[2-(trifluoromethyl)phenyl]benzene
CID 54558536
1-Bromo-5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethylbenzene
CID 58330434
3-Bromo-4'-chloro-4-ethyl-2'-fluorobiphenyl
CID 59450507
1-[4-[2-(2-Bromo-3-but-1-en-2-ylphenyl)ethyl]phenyl]-2-chloro-4,5-difluorobenzene
CID 68337360
1-Bromo-2-(3-chlorophenyl)-3-fluorobenzene
CID 68696359
5-Bromo-1-chloro-2-(difluoromethyl)-3-(fluoromethyl)naphthalene
CID 69906388
4-[(3-Bromophenyl)methyl]-2-chloro-1-fluorobenzene
CID 71161527
2-(3-Bromophenyl)-4-chloro-1-fluorobenzene
CID 83666009

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-3-chloro-5-(trifluoromethyl)benzene?
The IUPAC name of 1-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-3-chloro-5-(trifluoromethyl)benzene (CID 134217781) is 1-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-3-chloro-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-3-chloro-5-(trifluoromethyl)benzene?
The canonical SMILES for 1-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-3-chloro-5-(trifluoromethyl)benzene is Cc1ccc(/C=C/C(c2cc(Cl)cc(C(F)(F)F)c2)C(F)(F)F)cc1Br.
What is the InChIKey of 1-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-3-chloro-5-(trifluoromethyl)benzene?
The InChIKey is YVBQHZHPQVRVLK-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H12BrClF6/c1-10-2-3-11(6-16(10)19)4-5-15(18(24,25)26)12-7-13(17(21,22)23)9-14(20)8-12/h2-9,15H,1H3/b5-4+.
What are the key properties of 1-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-3-chloro-5-(trifluoromethyl)benzene?
1-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-3-chloro-5-(trifluoromethyl)benzene has a molecular weight of 457.64 g/mol, XLogP of 7.79, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-3-chloro-5-(trifluoromethyl)benzene is sourced from PubChem (CID 134217781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).