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

C19H17BrClF3 — CID 134217409

IUPAC5-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-1-chloro-2,3-dimethylbenzene
SMILESCc1ccc(/C=C/C(c2cc(C)c(C)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C19H17BrClF3/c1-11-4-5-14(9-17(11)20)6-7-16(19(22,23)24)15-8-12(2)13(3)18(21)10-15/h4-10,16H,1-3H3/b7-6+
InChIKeyFXTIHVNBIIELBR-VOTSOKGWSA-N
MW417.70 g/mol
LogP7.39
Rot. Bonds3

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

5-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-1-chloro-2,3-dimethylbenzene (PubChem CID 134217409) has the molecular formula C19H17BrClF3 and a molecular weight of 417.70 g/mol. Its IUPAC name is 5-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-1-chloro-2,3-dimethylbenzene.

Molecular Properties

Compound Name5-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-1-chloro-2,3-dimethylbenzene
PubChem CID134217409
Molecular FormulaC19H17BrClF3
Molecular Weight417.70 g/mol
Exact Mass416.02
IUPAC Name5-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-1-chloro-2,3-dimethylbenzene
SMILESCc1ccc(/C=C/C(c2cc(C)c(C)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C19H17BrClF3/c1-11-4-5-14(9-17(11)20)6-7-16(19(22,23)24)15-8-12(2)13(3)18(21)10-15/h4-10,16H,1-3H3/b7-6+
InChIKeyFXTIHVNBIIELBR-VOTSOKGWSA-N
XLogP7.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.70
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 5-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-1-chloro-2,3-dimethylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Bromo-1-chloro-2-(trifluoromethyl)naphthalene
CID 84820277
1-[(Z,1S)-2-bromo-1-(4-chlorophenyl)-4,4,4-trifluorobut-2-enyl]-2,4,5-trimethylbenzene
CID 168303919
2-(2-Bromophenyl)-1-chloro-3-methylbenzene
CID 66251808
1-Bromo-2-(bromomethyl)-4-chloro-5-(4-ethylbenzyl)benzene
CID 68740201
2-(Bromomethyl)-2'-chloro-5'-isopropyl-4-(trifluoromethyl)biphenyl
CID 57544362
1-Bromo-5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethylbenzene
CID 58330434
1-[4-[2-(2-Bromo-3-but-1-en-2-ylphenyl)ethyl]phenyl]-2-chloro-4,5-difluorobenzene
CID 68337360
1-Bromo-4-chloro-2-methyl-3-(trifluoromethyl)benzene
CID 69547932
5-Bromo-1-chloro-2-(difluoromethyl)-3-(fluoromethyl)naphthalene
CID 69906388
2-[2-Bromo-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]phenyl]propane-2-thiol
CID 87987508
4-(3-Bromophenyl)-1-chloro-2-(trifluoromethyl)benzene
CID 90985566
1-Bromo-2-[4-[4-[4-[2-bromo-5-(trifluoromethyl)phenyl]-2-methylphenyl]-5-chloro-2-methylphenyl]-2-methylphenyl]-4-methyl-5-(3-methylphenyl)benzene
CID 91025842

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-1-chloro-2,3-dimethylbenzene?
The IUPAC name of 5-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-1-chloro-2,3-dimethylbenzene (CID 134217409) is 5-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-1-chloro-2,3-dimethylbenzene.
What is the SMILES notation for 5-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-1-chloro-2,3-dimethylbenzene?
The canonical SMILES for 5-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-1-chloro-2,3-dimethylbenzene is Cc1ccc(/C=C/C(c2cc(C)c(C)c(Cl)c2)C(F)(F)F)cc1Br.
What is the InChIKey of 5-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-1-chloro-2,3-dimethylbenzene?
The InChIKey is FXTIHVNBIIELBR-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H17BrClF3/c1-11-4-5-14(9-17(11)20)6-7-16(19(22,23)24)15-8-12(2)13(3)18(21)10-15/h4-10,16H,1-3H3/b7-6+.
What are the key properties of 5-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-1-chloro-2,3-dimethylbenzene?
5-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-1-chloro-2,3-dimethylbenzene has a molecular weight of 417.70 g/mol, XLogP of 7.39, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-1-chloro-2,3-dimethylbenzene is sourced from PubChem (CID 134217409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).