1-(5-chloropentoxy)-3-(2,6-difluorophenyl)-2,4-difluorobenzene

C17H15ClF4O — CID 21281355

IUPAC1-(5-chloropentoxy)-3-(2,6-difluorophenyl)-2,4-difluorobenzene
SMILESFc1cccc(F)c1-c1c(F)ccc(OCCCCCCl)c1F
InChIInChI=1S/C17H15ClF4O/c18-9-2-1-3-10-23-14-8-7-13(21)16(17(14)22)15-11(19)5-4-6-12(15)20/h4-8H,1-3,9-10H2
InChIKeyRSULHERMDMAPRL-UHFFFAOYSA-N
MW346.75 g/mol
LogP5.70
Rot. Bonds7

About 1-(5-chloropentoxy)-3-(2,6-difluorophenyl)-2,4-difluorobenzene

1-(5-chloropentoxy)-3-(2,6-difluorophenyl)-2,4-difluorobenzene (PubChem CID 21281355) has the molecular formula C17H15ClF4O and a molecular weight of 346.75 g/mol. Its IUPAC name is 1-(5-chloropentoxy)-3-(2,6-difluorophenyl)-2,4-difluorobenzene.

Molecular Properties

Compound Name1-(5-chloropentoxy)-3-(2,6-difluorophenyl)-2,4-difluorobenzene
PubChem CID21281355
Molecular FormulaC17H15ClF4O
Molecular Weight346.75 g/mol
Exact Mass346.07
IUPAC Name1-(5-chloropentoxy)-3-(2,6-difluorophenyl)-2,4-difluorobenzene
SMILESFc1cccc(F)c1-c1c(F)ccc(OCCCCCCl)c1F
InChIInChI=1S/C17H15ClF4O/c18-9-2-1-3-10-23-14-8-7-13(21)16(17(14)22)15-11(19)5-4-6-12(15)20/h4-8H,1-3,9-10H2
InChIKeyRSULHERMDMAPRL-UHFFFAOYSA-N
XLogP5.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.75
LogP ≤ 55.70
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'}

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Related Compounds

3-Phenoxybenzyl chloride
CID 93291
1-(4-Chlorobutoxy)-3-methylbenzene
CID 96478
Benzene, 1-ethoxy-2,3-difluoro-4-(trans-4-propylcyclohexyl)-
CID 19103501
4-Ethoxy-2,3-difluoro-4'-propyl-1,1'-biphenyl
CID 68642346
Ethoxychlor
CID 20326
4-Benzyloxybenzyl chloride
CID 70042
ST51042142
CID 2760895
1-Butoxy-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 22184028
4a(2)-Butyl-4-ethoxy-2,3-difluoro-1,1a(2)-biphenyl
CID 60015136
Benzene, 1-ethoxy-2,3-difluoro-4-(trans-4-pentylcyclohexyl)-
CID 17884194
1-(Benzyloxy)-2-(chloromethyl)benzene
CID 563507
1-(Phenylmethoxy)-3-(trifluoromethyl)benzene
CID 2735991

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloropentoxy)-3-(2,6-difluorophenyl)-2,4-difluorobenzene?
The IUPAC name of 1-(5-chloropentoxy)-3-(2,6-difluorophenyl)-2,4-difluorobenzene (CID 21281355) is 1-(5-chloropentoxy)-3-(2,6-difluorophenyl)-2,4-difluorobenzene.
What is the SMILES notation for 1-(5-chloropentoxy)-3-(2,6-difluorophenyl)-2,4-difluorobenzene?
The canonical SMILES for 1-(5-chloropentoxy)-3-(2,6-difluorophenyl)-2,4-difluorobenzene is Fc1cccc(F)c1-c1c(F)ccc(OCCCCCCl)c1F.
What is the InChIKey of 1-(5-chloropentoxy)-3-(2,6-difluorophenyl)-2,4-difluorobenzene?
The InChIKey is RSULHERMDMAPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF4O/c18-9-2-1-3-10-23-14-8-7-13(21)16(17(14)22)15-11(19)5-4-6-12(15)20/h4-8H,1-3,9-10H2.
What are the key properties of 1-(5-chloropentoxy)-3-(2,6-difluorophenyl)-2,4-difluorobenzene?
1-(5-chloropentoxy)-3-(2,6-difluorophenyl)-2,4-difluorobenzene has a molecular weight of 346.75 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloropentoxy)-3-(2,6-difluorophenyl)-2,4-difluorobenzene is sourced from PubChem (CID 21281355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).