1-(chloromethyl)-3-methyl-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzene

C13H16ClF3O2 — CID 112613319

IUPAC1-(chloromethyl)-3-methyl-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
SMILESCc1cccc(CCl)c1OCCCOCC(F)(F)F
InChIInChI=1S/C13H16ClF3O2/c1-10-4-2-5-11(8-14)12(10)19-7-3-6-18-9-13(15,16)17/h2,4-5H,3,6-9H2,1H3
InChIKeyBAUDBILQVLCIAX-UHFFFAOYSA-N
MW296.72 g/mol
LogP4.08
Rot. Bonds7

About 1-(chloromethyl)-3-methyl-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzene

1-(chloromethyl)-3-methyl-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzene (PubChem CID 112613319) has the molecular formula C13H16ClF3O2 and a molecular weight of 296.72 g/mol. Its IUPAC name is 1-(chloromethyl)-3-methyl-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzene.

Molecular Properties

Compound Name1-(chloromethyl)-3-methyl-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
PubChem CID112613319
Molecular FormulaC13H16ClF3O2
Molecular Weight296.72 g/mol
Exact Mass296.08
IUPAC Name1-(chloromethyl)-3-methyl-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
SMILESCc1cccc(CCl)c1OCCCOCC(F)(F)F
InChIInChI=1S/C13H16ClF3O2/c1-10-4-2-5-11(8-14)12(10)19-7-3-6-18-9-13(15,16)17/h2,4-5H,3,6-9H2,1H3
InChIKeyBAUDBILQVLCIAX-UHFFFAOYSA-N
XLogP4.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.72
LogP ≤ 54.08
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'}

Analyze 1-(chloromethyl)-3-methyl-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(chloromethyl)-2-(4-methoxybutoxy)-3-methylbenzene
CID 104648135
[3-chloro-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]methanol
CID 112612892
5-chloro-1-(chloromethyl)-3-methoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 104666332
1,3-dichloro-2-[5-(2,2,2-trifluoroethoxy)pentoxy]benzene
CID 140992298
1-(chloromethyl)-3-methyl-2-(2-methylsulfonylethoxy)benzene
CID 112613387
1-(chloromethyl)-2-(2-ethylsulfonylethoxy)-3-methylbenzene
CID 112613382
3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
CID 61492457
1-chloro-3-(chloromethyl)-2-(2,2,2-trifluoroethoxy)benzene
CID 112613555
1-(bromomethyl)-3-methyl-2-(4,4,4-trifluorobutoxy)benzene
CID 112614188
1-bromo-3-(chloromethyl)-2-[3-(2-methoxyethoxy)propoxy]benzene
CID 103410432
2-(chloromethyl)-4-fluoro-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 107698784
1-(chloromethyl)-3-methyl-2-(2-propylsulfonylethoxy)benzene
CID 106726612

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-3-methyl-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzene?
The IUPAC name of 1-(chloromethyl)-3-methyl-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzene (CID 112613319) is 1-(chloromethyl)-3-methyl-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzene.
What is the SMILES notation for 1-(chloromethyl)-3-methyl-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzene?
The canonical SMILES for 1-(chloromethyl)-3-methyl-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzene is Cc1cccc(CCl)c1OCCCOCC(F)(F)F.
What is the InChIKey of 1-(chloromethyl)-3-methyl-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzene?
The InChIKey is BAUDBILQVLCIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3O2/c1-10-4-2-5-11(8-14)12(10)19-7-3-6-18-9-13(15,16)17/h2,4-5H,3,6-9H2,1H3.
What are the key properties of 1-(chloromethyl)-3-methyl-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzene?
1-(chloromethyl)-3-methyl-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzene has a molecular weight of 296.72 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-3-methyl-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzene is sourced from PubChem (CID 112613319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).