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

C13H16ClF3O — CID 103210607

IUPAC2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,4-dimethylbenzene
SMILESCc1ccc(C)c(C(Cl)CCOCC(F)(F)F)c1
InChIInChI=1S/C13H16ClF3O/c1-9-3-4-10(2)11(7-9)12(14)5-6-18-8-13(15,16)17/h3-4,7,12H,5-6,8H2,1-2H3
InChIKeyUUVONFOCHWFRQX-UHFFFAOYSA-N
MW280.72 g/mol
LogP4.55
Rot. Bonds5

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

2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,4-dimethylbenzene (PubChem CID 103210607) has the molecular formula C13H16ClF3O and a molecular weight of 280.72 g/mol. Its IUPAC name is 2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,4-dimethylbenzene.

Molecular Properties

Compound Name2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,4-dimethylbenzene
PubChem CID103210607
Molecular FormulaC13H16ClF3O
Molecular Weight280.72 g/mol
Exact Mass280.08
IUPAC Name2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,4-dimethylbenzene
SMILESCc1ccc(C)c(C(Cl)CCOCC(F)(F)F)c1
InChIInChI=1S/C13H16ClF3O/c1-9-3-4-10(2)11(7-9)12(14)5-6-18-8-13(15,16)17/h3-4,7,12H,5-6,8H2,1-2H3
InChIKeyUUVONFOCHWFRQX-UHFFFAOYSA-N
XLogP4.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 54.55
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

1-(2,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103147960
1-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-methoxy-2-methylbenzene
CID 103210577
5-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-2-fluoro-1,3-dimethylbenzene
CID 103211169
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]-4-fluoro-1-methoxybenzene
CID 103210669
2,5-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
CID 54962118
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
2-(1-chloro-2,2-difluoropropyl)-1,4-dimethylbenzene
CID 130605234
4-methyl-2-propan-2-yl-1-(2,2,2-trifluoroethoxymethyl)benzene
CID 170761957
2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,3-difluoro-5-methoxybenzene
CID 103210489

Frequently Asked Questions

What is the IUPAC name of 2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,4-dimethylbenzene?
The IUPAC name of 2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,4-dimethylbenzene (CID 103210607) is 2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,4-dimethylbenzene.
What is the SMILES notation for 2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,4-dimethylbenzene?
The canonical SMILES for 2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,4-dimethylbenzene is Cc1ccc(C)c(C(Cl)CCOCC(F)(F)F)c1.
What is the InChIKey of 2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,4-dimethylbenzene?
The InChIKey is UUVONFOCHWFRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3O/c1-9-3-4-10(2)11(7-9)12(14)5-6-18-8-13(15,16)17/h3-4,7,12H,5-6,8H2,1-2H3.
What are the key properties of 2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,4-dimethylbenzene?
2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,4-dimethylbenzene has a molecular weight of 280.72 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,4-dimethylbenzene is sourced from PubChem (CID 103210607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).