1-bromo-2-chloro-4-[1-chloro-3-(2,2-difluoroethoxy)propyl]-5-fluorobenzene

C11H10BrCl2F3O — CID 103211447

IUPAC1-bromo-2-chloro-4-[1-chloro-3-(2,2-difluoroethoxy)propyl]-5-fluorobenzene
SMILESFc1cc(Br)c(Cl)cc1C(Cl)CCOCC(F)F
InChIInChI=1S/C11H10BrCl2F3O/c12-7-4-10(15)6(3-9(7)14)8(13)1-2-18-5-11(16)17/h3-4,8,11H,1-2,5H2
InChIKeyICCKPJAGEPSBHM-UHFFFAOYSA-N
MW366.00 g/mol
LogP5.19
Rot. Bonds6

About 1-bromo-2-chloro-4-[1-chloro-3-(2,2-difluoroethoxy)propyl]-5-fluorobenzene

1-bromo-2-chloro-4-[1-chloro-3-(2,2-difluoroethoxy)propyl]-5-fluorobenzene (PubChem CID 103211447) has the molecular formula C11H10BrCl2F3O and a molecular weight of 366.00 g/mol. Its IUPAC name is 1-bromo-2-chloro-4-[1-chloro-3-(2,2-difluoroethoxy)propyl]-5-fluorobenzene.

Molecular Properties

Compound Name1-bromo-2-chloro-4-[1-chloro-3-(2,2-difluoroethoxy)propyl]-5-fluorobenzene
PubChem CID103211447
Molecular FormulaC11H10BrCl2F3O
Molecular Weight366.00 g/mol
Exact Mass363.92
IUPAC Name1-bromo-2-chloro-4-[1-chloro-3-(2,2-difluoroethoxy)propyl]-5-fluorobenzene
SMILESFc1cc(Br)c(Cl)cc1C(Cl)CCOCC(F)F
InChIInChI=1S/C11H10BrCl2F3O/c12-7-4-10(15)6(3-9(7)14)8(13)1-2-18-5-11(16)17/h3-4,8,11H,1-2,5H2
InChIKeyICCKPJAGEPSBHM-UHFFFAOYSA-N
XLogP5.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.00
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2-dichloro-4-[1-chloro-3-(2,2-difluoroethoxy)propyl]benzene
CID 103210698
1-(2-chloro-4,5-difluorophenyl)-3-(2,2-difluoroethoxy)propan-1-ol
CID 107477047
2-[3-(4-bromo-5-chloro-2-fluorophenyl)-3-chloropropyl]oxolane
CID 105399614
1-bromo-2-chloro-4-[1-chloro-2-(3,4-difluorophenyl)ethyl]-5-fluorobenzene
CID 105399766
1-bromo-2-chloro-4-[1-chloro-2-(3-fluorophenyl)ethyl]-5-fluorobenzene
CID 105399717
1-bromo-2-chloro-4-(1-chloro-3,5,5-trimethylhexyl)-5-fluorobenzene
CID 105399637
1-bromo-5-[1-bromo-3-(2,2-difluoroethoxy)propyl]-2-fluoro-4-methoxybenzene
CID 103396429
1-bromo-4-(1-bromopentyl)-2-chloro-5-fluorobenzene
CID 105400041
1-(4-bromo-5-chloro-2-fluorophenyl)-N-methyl-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103207983
1-bromo-2-chloro-4,5-difluorobenzene
CID 2773255
[1-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethoxy)propyl]hydrazine
CID 103152085
1-(4-bromo-5-chloro-2-fluorophenyl)-2-methylpentan-1-ol
CID 105399458

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-chloro-4-[1-chloro-3-(2,2-difluoroethoxy)propyl]-5-fluorobenzene?
The IUPAC name of 1-bromo-2-chloro-4-[1-chloro-3-(2,2-difluoroethoxy)propyl]-5-fluorobenzene (CID 103211447) is 1-bromo-2-chloro-4-[1-chloro-3-(2,2-difluoroethoxy)propyl]-5-fluorobenzene.
What is the SMILES notation for 1-bromo-2-chloro-4-[1-chloro-3-(2,2-difluoroethoxy)propyl]-5-fluorobenzene?
The canonical SMILES for 1-bromo-2-chloro-4-[1-chloro-3-(2,2-difluoroethoxy)propyl]-5-fluorobenzene is Fc1cc(Br)c(Cl)cc1C(Cl)CCOCC(F)F.
What is the InChIKey of 1-bromo-2-chloro-4-[1-chloro-3-(2,2-difluoroethoxy)propyl]-5-fluorobenzene?
The InChIKey is ICCKPJAGEPSBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrCl2F3O/c12-7-4-10(15)6(3-9(7)14)8(13)1-2-18-5-11(16)17/h3-4,8,11H,1-2,5H2.
What are the key properties of 1-bromo-2-chloro-4-[1-chloro-3-(2,2-difluoroethoxy)propyl]-5-fluorobenzene?
1-bromo-2-chloro-4-[1-chloro-3-(2,2-difluoroethoxy)propyl]-5-fluorobenzene has a molecular weight of 366.00 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-chloro-4-[1-chloro-3-(2,2-difluoroethoxy)propyl]-5-fluorobenzene is sourced from PubChem (CID 103211447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).