1,3-dichloro-2-[5-(2,2,2-trifluoroethoxy)pentoxy]benzene

C13H15Cl2F3O2 — CID 140992298

IUPAC1,3-dichloro-2-[5-(2,2,2-trifluoroethoxy)pentoxy]benzene
SMILESFC(F)(F)COCCCCCOc1c(Cl)cccc1Cl
InChIInChI=1S/C13H15Cl2F3O2/c14-10-5-4-6-11(15)12(10)20-8-3-1-2-7-19-9-13(16,17)18/h4-6H,1-3,7-9H2
InChIKeyHXJCBAPKEKYIPJ-UHFFFAOYSA-N
MW331.16 g/mol
LogP5.12
Rot. Bonds8

About 1,3-dichloro-2-[5-(2,2,2-trifluoroethoxy)pentoxy]benzene

1,3-dichloro-2-[5-(2,2,2-trifluoroethoxy)pentoxy]benzene (PubChem CID 140992298) has the molecular formula C13H15Cl2F3O2 and a molecular weight of 331.16 g/mol. Its IUPAC name is 1,3-dichloro-2-[5-(2,2,2-trifluoroethoxy)pentoxy]benzene.

Molecular Properties

Compound Name1,3-dichloro-2-[5-(2,2,2-trifluoroethoxy)pentoxy]benzene
PubChem CID140992298
Molecular FormulaC13H15Cl2F3O2
Molecular Weight331.16 g/mol
Exact Mass330.04
IUPAC Name1,3-dichloro-2-[5-(2,2,2-trifluoroethoxy)pentoxy]benzene
SMILESFC(F)(F)COCCCCCOc1c(Cl)cccc1Cl
InChIInChI=1S/C13H15Cl2F3O2/c14-10-5-4-6-11(15)12(10)20-8-3-1-2-7-19-9-13(16,17)18/h4-6H,1-3,7-9H2
InChIKeyHXJCBAPKEKYIPJ-UHFFFAOYSA-N
XLogP5.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.16
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-chloro-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]methanol
CID 112612892
1,3-dichloro-2-(6-chlorohexoxy)benzene
CID 63499301
1-(chloromethyl)-3-methyl-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 112613319
4-(2,2,2-trifluoroethoxy)butoxybenzene
CID 23282430
1-chloro-3-(chloromethyl)-2-(2,2,2-trifluoroethoxy)benzene
CID 112613555
N-[2-(2,6-dichlorophenoxy)ethyl]-2,2,2-trifluoroethanamine
CID 60690736
2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-6-(trifluoromethyl)aniline
CID 61492678
1-[3-(2,2,2-trifluoroethoxy)propoxy]naphthalene
CID 64764413
1-[2-chloro-6-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]propan-2-amine
CID 114321854
2-chloro-6-[2-(2,2,2-trifluoroethoxy)ethoxy]benzonitrile
CID 79035063
[3-chloro-2-(4,4,4-trifluorobutoxy)phenyl]methanamine
CID 112607694
6-(2-chloro-6-fluorophenoxy)hexane-1-thiol
CID 83052361

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-[5-(2,2,2-trifluoroethoxy)pentoxy]benzene?
The IUPAC name of 1,3-dichloro-2-[5-(2,2,2-trifluoroethoxy)pentoxy]benzene (CID 140992298) is 1,3-dichloro-2-[5-(2,2,2-trifluoroethoxy)pentoxy]benzene.
What is the SMILES notation for 1,3-dichloro-2-[5-(2,2,2-trifluoroethoxy)pentoxy]benzene?
The canonical SMILES for 1,3-dichloro-2-[5-(2,2,2-trifluoroethoxy)pentoxy]benzene is FC(F)(F)COCCCCCOc1c(Cl)cccc1Cl.
What is the InChIKey of 1,3-dichloro-2-[5-(2,2,2-trifluoroethoxy)pentoxy]benzene?
The InChIKey is HXJCBAPKEKYIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2F3O2/c14-10-5-4-6-11(15)12(10)20-8-3-1-2-7-19-9-13(16,17)18/h4-6H,1-3,7-9H2.
What are the key properties of 1,3-dichloro-2-[5-(2,2,2-trifluoroethoxy)pentoxy]benzene?
1,3-dichloro-2-[5-(2,2,2-trifluoroethoxy)pentoxy]benzene has a molecular weight of 331.16 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-[5-(2,2,2-trifluoroethoxy)pentoxy]benzene is sourced from PubChem (CID 140992298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).