5-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-2-fluoro-1,3-dimethylbenzene

C13H15ClF4O — CID 103211169

IUPAC5-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-2-fluoro-1,3-dimethylbenzene
SMILESCc1cc(C(Cl)CCOCC(F)(F)F)cc(C)c1F
InChIInChI=1S/C13H15ClF4O/c1-8-5-10(6-9(2)12(8)15)11(14)3-4-19-7-13(16,17)18/h5-6,11H,3-4,7H2,1-2H3
InChIKeyJZFCOMNZVFPXKX-UHFFFAOYSA-N
MW298.71 g/mol
LogP4.69
Rot. Bonds5

About 5-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-2-fluoro-1,3-dimethylbenzene

5-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-2-fluoro-1,3-dimethylbenzene (PubChem CID 103211169) has the molecular formula C13H15ClF4O and a molecular weight of 298.71 g/mol. Its IUPAC name is 5-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-2-fluoro-1,3-dimethylbenzene.

Molecular Properties

Compound Name5-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-2-fluoro-1,3-dimethylbenzene
PubChem CID103211169
Molecular FormulaC13H15ClF4O
Molecular Weight298.71 g/mol
Exact Mass298.07
IUPAC Name5-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-2-fluoro-1,3-dimethylbenzene
SMILESCc1cc(C(Cl)CCOCC(F)(F)F)cc(C)c1F
InChIInChI=1S/C13H15ClF4O/c1-8-5-10(6-9(2)12(8)15)11(14)3-4-19-7-13(16,17)18/h5-6,11H,3-4,7H2,1-2H3
InChIKeyJZFCOMNZVFPXKX-UHFFFAOYSA-N
XLogP4.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.71
LogP ≤ 54.69
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

2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,4-dimethylbenzene
CID 103210607
2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,3-difluoro-5-methoxybenzene
CID 103210489
1-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-methoxy-2-methylbenzene
CID 103210577
2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-fluoro-1-methoxybenzene
CID 103210669
5-(1-chlorononyl)-2-fluoro-1,3-dimethylbenzene
CID 65427553
2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,4-dimethoxybenzene
CID 103210551
1-(2,3-difluoro-4-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 107513932
1-(2-chloro-4,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103207867
1-(2,3,5,6-tetramethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103207056
2-bromo-1-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-methoxybenzene
CID 103210755
7-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 103211140
1-(2,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103147960

Frequently Asked Questions

What is the IUPAC name of 5-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-2-fluoro-1,3-dimethylbenzene?
The IUPAC name of 5-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-2-fluoro-1,3-dimethylbenzene (CID 103211169) is 5-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-2-fluoro-1,3-dimethylbenzene.
What is the SMILES notation for 5-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-2-fluoro-1,3-dimethylbenzene?
The canonical SMILES for 5-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-2-fluoro-1,3-dimethylbenzene is Cc1cc(C(Cl)CCOCC(F)(F)F)cc(C)c1F.
What is the InChIKey of 5-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-2-fluoro-1,3-dimethylbenzene?
The InChIKey is JZFCOMNZVFPXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF4O/c1-8-5-10(6-9(2)12(8)15)11(14)3-4-19-7-13(16,17)18/h5-6,11H,3-4,7H2,1-2H3.
What are the key properties of 5-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-2-fluoro-1,3-dimethylbenzene?
5-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-2-fluoro-1,3-dimethylbenzene has a molecular weight of 298.71 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-2-fluoro-1,3-dimethylbenzene is sourced from PubChem (CID 103211169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).