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'}

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Related Compounds

1-(1-bromo-3,5,5-trimethylhexyl)-2-chloro-4,5-difluorobenzene
CID 107477589
5-bromo-6-(1-chloro-3,5,5-trimethylhexyl)-1,3-dihydrobenzimidazol-2-one
CID 63447584
1-(4-bromo-5-chloro-2-fluorophenyl)-N,2,2-trimethylpropan-1-amine
CID 105398791
1-bromo-2-chloro-4-[chloro-(4-propan-2-ylphenyl)methyl]-5-fluorobenzene
CID 105399635
1-(2-chloro-5-fluorophenyl)-3,5,5-trimethylhexan-1-amine
CID 105397495
1-bromo-4-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-5-fluorobenzene
CID 105399675
1-bromo-2-chloro-4-[1-chloro-2-(3,4-difluorophenyl)ethyl]-5-fluorobenzene
CID 105399766
2-(1-chloro-3,5,5-trimethylhexyl)-1,3-difluoro-5-methoxybenzene
CID 63427553
1-bromo-2-chloro-4-(1-chloro-2-methyl-2-phenylpropyl)-5-fluorobenzene
CID 105399802
1-bromo-2-chloro-4-[1-chloro-3-(2,2-difluoroethoxy)propyl]-5-fluorobenzene
CID 103211447
1-bromo-2-chloro-4-[1-chloro-2-(3-fluorophenyl)ethyl]-5-fluorobenzene
CID 105399717
2-[3-(4-bromo-5-chloro-2-fluorophenyl)-3-chloropropyl]oxolane
CID 105399614

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).