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

C19H18BrClF2 — CID 134222120

IUPAC5-[(E)-4-(3-bromo-4-methylphenyl)-1,1-difluorobut-3-en-2-yl]-1-chloro-2,3-dimethylbenzene
SMILESCc1ccc(/C=C/C(c2cc(C)c(C)c(Cl)c2)C(F)F)cc1Br
InChIInChI=1S/C19H18BrClF2/c1-11-4-5-14(9-17(11)20)6-7-16(19(22)23)15-8-12(2)13(3)18(21)10-15/h4-10,16,19H,1-3H3/b7-6+
InChIKeyAWMWXESNMNWJIQ-VOTSOKGWSA-N
MW399.71 g/mol
LogP7.09
Rot. Bonds4

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

5-[(E)-4-(3-bromo-4-methylphenyl)-1,1-difluorobut-3-en-2-yl]-1-chloro-2,3-dimethylbenzene (PubChem CID 134222120) has the molecular formula C19H18BrClF2 and a molecular weight of 399.71 g/mol. Its IUPAC name is 5-[(E)-4-(3-bromo-4-methylphenyl)-1,1-difluorobut-3-en-2-yl]-1-chloro-2,3-dimethylbenzene.

Molecular Properties

Compound Name5-[(E)-4-(3-bromo-4-methylphenyl)-1,1-difluorobut-3-en-2-yl]-1-chloro-2,3-dimethylbenzene
PubChem CID134222120
Molecular FormulaC19H18BrClF2
Molecular Weight399.71 g/mol
Exact Mass398.02
IUPAC Name5-[(E)-4-(3-bromo-4-methylphenyl)-1,1-difluorobut-3-en-2-yl]-1-chloro-2,3-dimethylbenzene
SMILESCc1ccc(/C=C/C(c2cc(C)c(C)c(Cl)c2)C(F)F)cc1Br
InChIInChI=1S/C19H18BrClF2/c1-11-4-5-14(9-17(11)20)6-7-16(19(22)23)15-8-12(2)13(3)18(21)10-15/h4-10,16,19H,1-3H3/b7-6+
InChIKeyAWMWXESNMNWJIQ-VOTSOKGWSA-N
XLogP7.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.71
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 5-[(E)-4-(3-bromo-4-methylphenyl)-1,1-difluorobut-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

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-4-(3-bromo-4-methylphenyl)-1,1-difluorobut-3-en-2-yl]-1-chloro-2,3-dimethylbenzene?
The IUPAC name of 5-[(E)-4-(3-bromo-4-methylphenyl)-1,1-difluorobut-3-en-2-yl]-1-chloro-2,3-dimethylbenzene (CID 134222120) is 5-[(E)-4-(3-bromo-4-methylphenyl)-1,1-difluorobut-3-en-2-yl]-1-chloro-2,3-dimethylbenzene.
What is the SMILES notation for 5-[(E)-4-(3-bromo-4-methylphenyl)-1,1-difluorobut-3-en-2-yl]-1-chloro-2,3-dimethylbenzene?
The canonical SMILES for 5-[(E)-4-(3-bromo-4-methylphenyl)-1,1-difluorobut-3-en-2-yl]-1-chloro-2,3-dimethylbenzene is Cc1ccc(/C=C/C(c2cc(C)c(C)c(Cl)c2)C(F)F)cc1Br.
What is the InChIKey of 5-[(E)-4-(3-bromo-4-methylphenyl)-1,1-difluorobut-3-en-2-yl]-1-chloro-2,3-dimethylbenzene?
The InChIKey is AWMWXESNMNWJIQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H18BrClF2/c1-11-4-5-14(9-17(11)20)6-7-16(19(22)23)15-8-12(2)13(3)18(21)10-15/h4-10,16,19H,1-3H3/b7-6+.
What are the key properties of 5-[(E)-4-(3-bromo-4-methylphenyl)-1,1-difluorobut-3-en-2-yl]-1-chloro-2,3-dimethylbenzene?
5-[(E)-4-(3-bromo-4-methylphenyl)-1,1-difluorobut-3-en-2-yl]-1-chloro-2,3-dimethylbenzene has a molecular weight of 399.71 g/mol, XLogP of 7.09, 4 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-difluorobut-3-en-2-yl]-1-chloro-2,3-dimethylbenzene is sourced from PubChem (CID 134222120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).