1-(chloromethyl)-4-propoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene

C14H18ClF3O3 — CID 61490328

IUPAC1-(chloromethyl)-4-propoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
SMILESCCCOc1ccc(CCl)c(OCCOCC(F)(F)F)c1
InChIInChI=1S/C14H18ClF3O3/c1-2-5-20-12-4-3-11(9-15)13(8-12)21-7-6-19-10-14(16,17)18/h3-4,8H,2,5-7,9-10H2,1H3
InChIKeyRNVNYMBNNUJXDX-UHFFFAOYSA-N
MW326.74 g/mol
LogP4.17
Rot. Bonds9

About 1-(chloromethyl)-4-propoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene

1-(chloromethyl)-4-propoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene (PubChem CID 61490328) has the molecular formula C14H18ClF3O3 and a molecular weight of 326.74 g/mol. Its IUPAC name is 1-(chloromethyl)-4-propoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene.

Molecular Properties

Compound Name1-(chloromethyl)-4-propoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
PubChem CID61490328
Molecular FormulaC14H18ClF3O3
Molecular Weight326.74 g/mol
Exact Mass326.09
IUPAC Name1-(chloromethyl)-4-propoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
SMILESCCCOc1ccc(CCl)c(OCCOCC(F)(F)F)c1
InChIInChI=1S/C14H18ClF3O3/c1-2-5-20-12-4-3-11(9-15)13(8-12)21-7-6-19-10-14(16,17)18/h3-4,8H,2,5-7,9-10H2,1H3
InChIKeyRNVNYMBNNUJXDX-UHFFFAOYSA-N
XLogP4.17
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.74
LogP ≤ 54.17
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

1-(chloromethyl)-4-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 61490544
1-(chloromethyl)-2-[2-(3-methylbutoxy)ethoxy]-4-propoxybenzene
CID 63534676
1-(chloromethyl)-2-[2-(2-methylpropoxy)ethoxy]-4-propoxybenzene
CID 106453976
1-(chloromethyl)-2-heptoxy-4-propoxybenzene
CID 43472305
1-(chloromethyl)-2-(2-methylsulfonylethoxy)-4-propoxybenzene
CID 61057924
4-[2-(chloromethyl)-5-propoxyphenoxy]-2,2-dimethylbutanenitrile
CID 65252883
[2-[2-(2-methylpropoxy)ethoxy]-4-propoxyphenyl]methanol
CID 106453700
1-(chloromethyl)-2-(2-ethylhexoxy)-4-propoxybenzene
CID 63534849
N-[(2,4-dipropoxyphenyl)methyl]-2-methylpropan-2-amine
CID 63062146
N-[[2-(2-ethoxyethoxy)-4-propoxyphenyl]methyl]cyclopropanamine
CID 43472532
(2-butoxy-4-propoxyphenyl)methanamine
CID 43472095
1-(bromomethyl)-2-(2-methoxyethoxy)-4-propoxybenzene
CID 43472455

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-4-propoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene?
The IUPAC name of 1-(chloromethyl)-4-propoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene (CID 61490328) is 1-(chloromethyl)-4-propoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene.
What is the SMILES notation for 1-(chloromethyl)-4-propoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene?
The canonical SMILES for 1-(chloromethyl)-4-propoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene is CCCOc1ccc(CCl)c(OCCOCC(F)(F)F)c1.
What is the InChIKey of 1-(chloromethyl)-4-propoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene?
The InChIKey is RNVNYMBNNUJXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF3O3/c1-2-5-20-12-4-3-11(9-15)13(8-12)21-7-6-19-10-14(16,17)18/h3-4,8H,2,5-7,9-10H2,1H3.
What are the key properties of 1-(chloromethyl)-4-propoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene?
1-(chloromethyl)-4-propoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene has a molecular weight of 326.74 g/mol, XLogP of 4.17, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-4-propoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene is sourced from PubChem (CID 61490328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).