1-(chloromethyl)-4-(2,2-difluoroethoxy)-2-methylbenzene

C10H11ClF2O — CID 87426607

IUPAC1-(chloromethyl)-4-(2,2-difluoroethoxy)-2-methylbenzene
SMILESCc1cc(OCC(F)F)ccc1CCl
InChIInChI=1S/C10H11ClF2O/c1-7-4-9(14-6-10(12)13)3-2-8(7)5-11/h2-4,10H,5-6H2,1H3
InChIKeyXWNRTRXFALBIRE-UHFFFAOYSA-N
MW220.65 g/mol
LogP3.38
Rot. Bonds4

About 1-(chloromethyl)-4-(2,2-difluoroethoxy)-2-methylbenzene

1-(chloromethyl)-4-(2,2-difluoroethoxy)-2-methylbenzene (PubChem CID 87426607) has the molecular formula C10H11ClF2O and a molecular weight of 220.65 g/mol. Its IUPAC name is 1-(chloromethyl)-4-(2,2-difluoroethoxy)-2-methylbenzene.

Molecular Properties

Compound Name1-(chloromethyl)-4-(2,2-difluoroethoxy)-2-methylbenzene
PubChem CID87426607
Molecular FormulaC10H11ClF2O
Molecular Weight220.65 g/mol
Exact Mass220.05
IUPAC Name1-(chloromethyl)-4-(2,2-difluoroethoxy)-2-methylbenzene
SMILESCc1cc(OCC(F)F)ccc1CCl
InChIInChI=1S/C10H11ClF2O/c1-7-4-9(14-6-10(12)13)3-2-8(7)5-11/h2-4,10H,5-6H2,1H3
InChIKeyXWNRTRXFALBIRE-UHFFFAOYSA-N
XLogP3.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.65
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-(chloromethyl)-4-(2,2-difluoroethoxy)-2-methylbenzene 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

N-[[4-(2,2-difluoroethoxy)-2-methylphenyl]methyl]-2-methyl-2-(2-methylpropanoylamino)propanamide
CID 175017757
2-[4-(2,2-difluoroethoxy)-2-methylphenyl]isoindole-1,3-dione
CID 168519278
[2-(2,2-difluoroethoxy)-4-methoxyphenyl]methanol
CID 61269046
1-(chloromethyl)-2-methyl-4-(2-propoxyphenoxy)benzene
CID 63566952
4-tert-butyl-1-[4-(chloromethyl)-3-methylphenoxy]-2-methylbenzene
CID 63567670
1,2-dimethyl-4-(2-methylpropoxy)benzene
CID 20812254
2-bromo-4-(2,2-difluoroethoxy)-1-fluorobenzene
CID 83231769
1-bromo-4-(2,2-difluoroethoxy)-2-fluorobenzene
CID 65203003
4-(2,2-difluoroethoxy)-2-(difluoromethyl)aniline
CID 155818639
4-(2,2-dimethoxyethoxy)-1,2-dimethylbenzene
CID 66223394
1-(2,2-difluoroethoxy)-4-(2-methoxyethynyl)benzene
CID 156627016
5-[2-methyl-4-(2-methylpropoxy)phenyl]pentan-2-amine
CID 83937016

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-4-(2,2-difluoroethoxy)-2-methylbenzene?
The IUPAC name of 1-(chloromethyl)-4-(2,2-difluoroethoxy)-2-methylbenzene (CID 87426607) is 1-(chloromethyl)-4-(2,2-difluoroethoxy)-2-methylbenzene.
What is the SMILES notation for 1-(chloromethyl)-4-(2,2-difluoroethoxy)-2-methylbenzene?
The canonical SMILES for 1-(chloromethyl)-4-(2,2-difluoroethoxy)-2-methylbenzene is Cc1cc(OCC(F)F)ccc1CCl.
What is the InChIKey of 1-(chloromethyl)-4-(2,2-difluoroethoxy)-2-methylbenzene?
The InChIKey is XWNRTRXFALBIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClF2O/c1-7-4-9(14-6-10(12)13)3-2-8(7)5-11/h2-4,10H,5-6H2,1H3.
What are the key properties of 1-(chloromethyl)-4-(2,2-difluoroethoxy)-2-methylbenzene?
1-(chloromethyl)-4-(2,2-difluoroethoxy)-2-methylbenzene has a molecular weight of 220.65 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-4-(2,2-difluoroethoxy)-2-methylbenzene is sourced from PubChem (CID 87426607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).