1-bromo-2-chloro-4-(1-chloro-3,5,5-trimethylhexyl)-5-fluorobenzene

C15H20BrCl2F — CID 105399637

IUPAC1-bromo-2-chloro-4-(1-chloro-3,5,5-trimethylhexyl)-5-fluorobenzene
SMILESCC(CC(Cl)c1cc(Cl)c(Br)cc1F)CC(C)(C)C
InChIInChI=1S/C15H20BrCl2F/c1-9(8-15(2,3)4)5-12(17)10-6-13(18)11(16)7-14(10)19/h6-7,9,12H,5,8H2,1-4H3
InChIKeyKYYNXDVDYRROBR-UHFFFAOYSA-N
MW370.13 g/mol
LogP6.98
Rot. Bonds4

About 1-bromo-2-chloro-4-(1-chloro-3,5,5-trimethylhexyl)-5-fluorobenzene

1-bromo-2-chloro-4-(1-chloro-3,5,5-trimethylhexyl)-5-fluorobenzene (PubChem CID 105399637) has the molecular formula C15H20BrCl2F and a molecular weight of 370.13 g/mol. Its IUPAC name is 1-bromo-2-chloro-4-(1-chloro-3,5,5-trimethylhexyl)-5-fluorobenzene.

Molecular Properties

Compound Name1-bromo-2-chloro-4-(1-chloro-3,5,5-trimethylhexyl)-5-fluorobenzene
PubChem CID105399637
Molecular FormulaC15H20BrCl2F
Molecular Weight370.13 g/mol
Exact Mass368.01
IUPAC Name1-bromo-2-chloro-4-(1-chloro-3,5,5-trimethylhexyl)-5-fluorobenzene
SMILESCC(CC(Cl)c1cc(Cl)c(Br)cc1F)CC(C)(C)C
InChIInChI=1S/C15H20BrCl2F/c1-9(8-15(2,3)4)5-12(17)10-6-13(18)11(16)7-14(10)19/h6-7,9,12H,5,8H2,1-4H3
InChIKeyKYYNXDVDYRROBR-UHFFFAOYSA-N
XLogP6.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.13
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1-bromo-2-chloro-4-(1-chloro-3,5,5-trimethylhexyl)-5-fluorobenzene 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 1-bromo-2-chloro-4-(1-chloro-3,5,5-trimethylhexyl)-5-fluorobenzene?
The IUPAC name of 1-bromo-2-chloro-4-(1-chloro-3,5,5-trimethylhexyl)-5-fluorobenzene (CID 105399637) is 1-bromo-2-chloro-4-(1-chloro-3,5,5-trimethylhexyl)-5-fluorobenzene.
What is the SMILES notation for 1-bromo-2-chloro-4-(1-chloro-3,5,5-trimethylhexyl)-5-fluorobenzene?
The canonical SMILES for 1-bromo-2-chloro-4-(1-chloro-3,5,5-trimethylhexyl)-5-fluorobenzene is CC(CC(Cl)c1cc(Cl)c(Br)cc1F)CC(C)(C)C.
What is the InChIKey of 1-bromo-2-chloro-4-(1-chloro-3,5,5-trimethylhexyl)-5-fluorobenzene?
The InChIKey is KYYNXDVDYRROBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrCl2F/c1-9(8-15(2,3)4)5-12(17)10-6-13(18)11(16)7-14(10)19/h6-7,9,12H,5,8H2,1-4H3.
What are the key properties of 1-bromo-2-chloro-4-(1-chloro-3,5,5-trimethylhexyl)-5-fluorobenzene?
1-bromo-2-chloro-4-(1-chloro-3,5,5-trimethylhexyl)-5-fluorobenzene has a molecular weight of 370.13 g/mol, XLogP of 6.98, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-chloro-4-(1-chloro-3,5,5-trimethylhexyl)-5-fluorobenzene is sourced from PubChem (CID 105399637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).