2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,4-dimethoxybenzene

C13H16ClF3O3 — CID 103210551

IUPAC2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,4-dimethoxybenzene
SMILESCOc1ccc(OC)c(C(Cl)CCOCC(F)(F)F)c1
InChIInChI=1S/C13H16ClF3O3/c1-18-9-3-4-12(19-2)10(7-9)11(14)5-6-20-8-13(15,16)17/h3-4,7,11H,5-6,8H2,1-2H3
InChIKeyJASKWWIIVQZGOS-UHFFFAOYSA-N
MW312.72 g/mol
LogP3.95
Rot. Bonds7

About 2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,4-dimethoxybenzene

2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,4-dimethoxybenzene (PubChem CID 103210551) has the molecular formula C13H16ClF3O3 and a molecular weight of 312.72 g/mol. Its IUPAC name is 2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,4-dimethoxybenzene.

Molecular Properties

Compound Name2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,4-dimethoxybenzene
PubChem CID103210551
Molecular FormulaC13H16ClF3O3
Molecular Weight312.72 g/mol
Exact Mass312.07
IUPAC Name2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,4-dimethoxybenzene
SMILESCOc1ccc(OC)c(C(Cl)CCOCC(F)(F)F)c1
InChIInChI=1S/C13H16ClF3O3/c1-18-9-3-4-12(19-2)10(7-9)11(14)5-6-20-8-13(15,16)17/h3-4,7,11H,5-6,8H2,1-2H3
InChIKeyJASKWWIIVQZGOS-UHFFFAOYSA-N
XLogP3.95
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.72
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-fluoro-1-methoxybenzene
CID 103210669
2-bromo-1-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-methoxybenzene
CID 103210755
1-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-methoxy-2-methylbenzene
CID 103210577
1-(2,5-dimethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 16790008
2-(1-chloropentyl)-1,4-dimethoxybenzene
CID 61084308
2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,3-difluoro-5-methoxybenzene
CID 103210489
1-(2-chloro-4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103207413
2-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-4-chloro-1-methoxybenzene
CID 103211396
1-(2,5-dimethoxyphenyl)-N-(2,2,2-trifluoroethoxy)ethanamine
CID 82712048
2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,4-dimethylbenzene
CID 103210607
2-(dichloromethyl)-1,4-dimethoxybenzene
CID 23431965
1-(1-chloro-3,3,3-trifluoropropyl)-2,4-dimethoxybenzene
CID 61085585

Frequently Asked Questions

What is the IUPAC name of 2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,4-dimethoxybenzene?
The IUPAC name of 2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,4-dimethoxybenzene (CID 103210551) is 2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,4-dimethoxybenzene.
What is the SMILES notation for 2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,4-dimethoxybenzene?
The canonical SMILES for 2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,4-dimethoxybenzene is COc1ccc(OC)c(C(Cl)CCOCC(F)(F)F)c1.
What is the InChIKey of 2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,4-dimethoxybenzene?
The InChIKey is JASKWWIIVQZGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3O3/c1-18-9-3-4-12(19-2)10(7-9)11(14)5-6-20-8-13(15,16)17/h3-4,7,11H,5-6,8H2,1-2H3.
What are the key properties of 2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,4-dimethoxybenzene?
2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,4-dimethoxybenzene has a molecular weight of 312.72 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,4-dimethoxybenzene is sourced from PubChem (CID 103210551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).