1,2,3,4,5-pentachloro-6-[3-(chloromethyl)-2-fluorophenyl]benzene

C13H5Cl6F — CID 134622331

IUPAC1,2,3,4,5-pentachloro-6-[3-(chloromethyl)-2-fluorophenyl]benzene
SMILESFc1c(CCl)cccc1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H5Cl6F/c14-4-5-2-1-3-6(13(5)20)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H,4H2
InChIKeyBRQYKWOTFALXAG-UHFFFAOYSA-N
MW392.90 g/mol
LogP7.50
Rot. Bonds2

About 1,2,3,4,5-pentachloro-6-[3-(chloromethyl)-2-fluorophenyl]benzene

1,2,3,4,5-pentachloro-6-[3-(chloromethyl)-2-fluorophenyl]benzene (PubChem CID 134622331) has the molecular formula C13H5Cl6F and a molecular weight of 392.90 g/mol. Its IUPAC name is 1,2,3,4,5-pentachloro-6-[3-(chloromethyl)-2-fluorophenyl]benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentachloro-6-[3-(chloromethyl)-2-fluorophenyl]benzene
PubChem CID134622331
Molecular FormulaC13H5Cl6F
Molecular Weight392.90 g/mol
Exact Mass389.85
IUPAC Name1,2,3,4,5-pentachloro-6-[3-(chloromethyl)-2-fluorophenyl]benzene
SMILESFc1c(CCl)cccc1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H5Cl6F/c14-4-5-2-1-3-6(13(5)20)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H,4H2
InChIKeyBRQYKWOTFALXAG-UHFFFAOYSA-N
XLogP7.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.90
LogP ≤ 57.50
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'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1,2,3-trichloro-4-[3-(chloromethyl)-2-fluorophenyl]benzene
CID 134622332
2-fluoro-3-(2,3,4,5,6-pentachlorophenyl)benzaldehyde
CID 134620169
1-(chloromethyl)-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzene
CID 134626487
1,2-dichloro-4-[2-chloro-3-(chloromethyl)phenyl]benzene
CID 134619644
3-(chloromethyl)-2-fluoro-N-methylaniline
CID 121314539
1,2,4-trichloro-3-[3-(difluoromethyl)-2-fluorophenyl]benzene
CID 134622465
3-(chloromethyl)-2-(2-hydroxyphenyl)phenol
CID 139509333
1-chloro-2-(3-ethyl-2-fluorophenyl)-4,5-difluorobenzene
CID 118336787
1-[2-(bromomethyl)-3-chlorophenyl]-2,3,4,5,6-pentachlorobenzene
CID 134617199
1-chloro-3-(3-chloropropyl)-2-fluorobenzene
CID 53434110
2-chloro-N-[2-(3-chloro-2-fluorophenyl)ethyl]acetamide
CID 166409215
1-(chloromethyl)-2-fluoro-3-phenoxybenzene
CID 141096763

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentachloro-6-[3-(chloromethyl)-2-fluorophenyl]benzene?
The IUPAC name of 1,2,3,4,5-pentachloro-6-[3-(chloromethyl)-2-fluorophenyl]benzene (CID 134622331) is 1,2,3,4,5-pentachloro-6-[3-(chloromethyl)-2-fluorophenyl]benzene.
What is the SMILES notation for 1,2,3,4,5-pentachloro-6-[3-(chloromethyl)-2-fluorophenyl]benzene?
The canonical SMILES for 1,2,3,4,5-pentachloro-6-[3-(chloromethyl)-2-fluorophenyl]benzene is Fc1c(CCl)cccc1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 1,2,3,4,5-pentachloro-6-[3-(chloromethyl)-2-fluorophenyl]benzene?
The InChIKey is BRQYKWOTFALXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5Cl6F/c14-4-5-2-1-3-6(13(5)20)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H,4H2.
What are the key properties of 1,2,3,4,5-pentachloro-6-[3-(chloromethyl)-2-fluorophenyl]benzene?
1,2,3,4,5-pentachloro-6-[3-(chloromethyl)-2-fluorophenyl]benzene has a molecular weight of 392.90 g/mol, XLogP of 7.50, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentachloro-6-[3-(chloromethyl)-2-fluorophenyl]benzene is sourced from PubChem (CID 134622331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).