2-bromo-4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-1-methylbenzene

C18H15BrClF3 — CID 138701859

IUPAC2-bromo-4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-1-methylbenzene
SMILESCc1ccc(C(/C=C/c2ccc(C)c(Br)c2)C(F)(F)F)cc1Cl
InChIInChI=1S/C18H15BrClF3/c1-11-3-5-13(9-16(11)19)6-8-15(18(21,22)23)14-7-4-12(2)17(20)10-14/h3-10,15H,1-2H3/b8-6+
InChIKeyPXIDFONQRPSNNK-SOFGYWHQSA-N
MW403.67 g/mol
LogP7.08
Rot. Bonds3

About 2-bromo-4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-1-methylbenzene

2-bromo-4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-1-methylbenzene (PubChem CID 138701859) has the molecular formula C18H15BrClF3 and a molecular weight of 403.67 g/mol. Its IUPAC name is 2-bromo-4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-1-methylbenzene.

Molecular Properties

Compound Name2-bromo-4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-1-methylbenzene
PubChem CID138701859
Molecular FormulaC18H15BrClF3
Molecular Weight403.67 g/mol
Exact Mass402.00
IUPAC Name2-bromo-4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-1-methylbenzene
SMILESCc1ccc(C(/C=C/c2ccc(C)c(Br)c2)C(F)(F)F)cc1Cl
InChIInChI=1S/C18H15BrClF3/c1-11-3-5-13(9-16(11)19)6-8-15(18(21,22)23)14-7-4-12(2)17(20)10-14/h3-10,15H,1-2H3/b8-6+
InChIKeyPXIDFONQRPSNNK-SOFGYWHQSA-N
XLogP7.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.67
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 2-bromo-4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-1-methylbenzene 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

2-Bromo-2'-chloro-1,1'-biphenyl
CID 13614018
4-Bromo-1-chloro-2-(trifluoromethyl)naphthalene
CID 84820277
2-(2-Bromophenyl)-1-chloro-3-methylbenzene
CID 66251808
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
4-[1-(4-Bromophenyl)-2,2-dichloroethenyl]-2-chloro-1-(trifluoromethyl)benzene
CID 21987528
1-Bromo-5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethylbenzene
CID 58330434
5-[(5-Bromo-2-chlorophenyl)methyl]-1,3-difluoro-2-methylbenzene
CID 59235408
2-[Bromo(difluoro)methyl]-5-[2-chloro-6-fluoro-4-(4-propylphenyl)phenyl]-1,3-difluorobenzene
CID 59303993
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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-1-methylbenzene?
The IUPAC name of 2-bromo-4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-1-methylbenzene (CID 138701859) is 2-bromo-4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-1-methylbenzene.
What is the SMILES notation for 2-bromo-4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-1-methylbenzene?
The canonical SMILES for 2-bromo-4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-1-methylbenzene is Cc1ccc(C(/C=C/c2ccc(C)c(Br)c2)C(F)(F)F)cc1Cl.
What is the InChIKey of 2-bromo-4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-1-methylbenzene?
The InChIKey is PXIDFONQRPSNNK-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H15BrClF3/c1-11-3-5-13(9-16(11)19)6-8-15(18(21,22)23)14-7-4-12(2)17(20)10-14/h3-10,15H,1-2H3/b8-6+.
What are the key properties of 2-bromo-4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-1-methylbenzene?
2-bromo-4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-1-methylbenzene has a molecular weight of 403.67 g/mol, XLogP of 7.08, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-1-methylbenzene is sourced from PubChem (CID 138701859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).