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

C13H16ClF3O2 — CID 103210577

IUPAC1-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-methoxy-2-methylbenzene
SMILESCOc1ccc(C(Cl)CCOCC(F)(F)F)c(C)c1
InChIInChI=1S/C13H16ClF3O2/c1-9-7-10(18-2)3-4-11(9)12(14)5-6-19-8-13(15,16)17/h3-4,7,12H,5-6,8H2,1-2H3
InChIKeyDLSZUHLJOWBEMS-UHFFFAOYSA-N
MW296.72 g/mol
LogP4.25
Rot. Bonds6

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

1-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-methoxy-2-methylbenzene (PubChem CID 103210577) has the molecular formula C13H16ClF3O2 and a molecular weight of 296.72 g/mol. Its IUPAC name is 1-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-methoxy-2-methylbenzene.

Molecular Properties

Compound Name1-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-methoxy-2-methylbenzene
PubChem CID103210577
Molecular FormulaC13H16ClF3O2
Molecular Weight296.72 g/mol
Exact Mass296.08
IUPAC Name1-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-methoxy-2-methylbenzene
SMILESCOc1ccc(C(Cl)CCOCC(F)(F)F)c(C)c1
InChIInChI=1S/C13H16ClF3O2/c1-9-7-10(18-2)3-4-11(9)12(14)5-6-19-8-13(15,16)17/h3-4,7,12H,5-6,8H2,1-2H3
InChIKeyDLSZUHLJOWBEMS-UHFFFAOYSA-N
XLogP4.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.72
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-bromo-1-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-methoxybenzene
CID 103210755
2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,4-dimethoxybenzene
CID 103210551
2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,4-dimethylbenzene
CID 103210607
1-(2-chloro-4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103207413
2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,3-difluoro-5-methoxybenzene
CID 103210489
2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-fluoro-1-methoxybenzene
CID 103210669
1-(1-chlorooctyl)-4-methoxy-2-methylbenzene
CID 63429941
5-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-2-fluoro-1,3-dimethylbenzene
CID 103211169
3,3,3-trifluoro-1-(4-methoxy-2-methylphenyl)propan-1-ol
CID 61101293
3-(2,2-difluoroethoxy)-1-(4-methoxy-2-methylphenyl)propan-1-amine
CID 103148893
3-ethoxy-1-(4-methoxy-2-methylphenyl)propan-1-ol
CID 105083019
2-[3-chloro-3-(4-methoxy-2-methylphenyl)propyl]oxolane
CID 65157754

Frequently Asked Questions

What is the IUPAC name of 1-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-methoxy-2-methylbenzene?
The IUPAC name of 1-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-methoxy-2-methylbenzene (CID 103210577) is 1-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-methoxy-2-methylbenzene.
What is the SMILES notation for 1-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-methoxy-2-methylbenzene?
The canonical SMILES for 1-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-methoxy-2-methylbenzene is COc1ccc(C(Cl)CCOCC(F)(F)F)c(C)c1.
What is the InChIKey of 1-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-methoxy-2-methylbenzene?
The InChIKey is DLSZUHLJOWBEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3O2/c1-9-7-10(18-2)3-4-11(9)12(14)5-6-19-8-13(15,16)17/h3-4,7,12H,5-6,8H2,1-2H3.
What are the key properties of 1-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-methoxy-2-methylbenzene?
1-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-methoxy-2-methylbenzene has a molecular weight of 296.72 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-methoxy-2-methylbenzene is sourced from PubChem (CID 103210577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).