bromoethane;methyl 2-chloro-2,2-difluoroacetate;toluene;1,1,1-trifluoropropane

C22H29BrClF5O2 — CID 160911202

IUPACbromoethane;methyl 2-chloro-2,2-difluoroacetate;toluene;1,1,1-trifluoropropane
SMILESCCBr.CCC(F)(F)F.COC(=O)C(F)(F)Cl.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/2C7H8.C3H3ClF2O2.C3H5F3.C2H5Br/c2*1-7-5-3-2-4-6-7;1-8-2(7)3(4,5)6;1-2-3(4,5)6;1-2-3/h2*2-6H,1H3;1H3;2H2,1H3;2H2,1H3
InChIKeySQUPKGQDJIBWTO-UHFFFAOYSA-N
MW535.82 g/mol
LogP8.34
Rot. Bonds1

About bromoethane;methyl 2-chloro-2,2-difluoroacetate;toluene;1,1,1-trifluoropropane

bromoethane;methyl 2-chloro-2,2-difluoroacetate;toluene;1,1,1-trifluoropropane (PubChem CID 160911202) has the molecular formula C22H29BrClF5O2 and a molecular weight of 535.82 g/mol. Its IUPAC name is bromoethane;methyl 2-chloro-2,2-difluoroacetate;toluene;1,1,1-trifluoropropane.

Molecular Properties

Compound Namebromoethane;methyl 2-chloro-2,2-difluoroacetate;toluene;1,1,1-trifluoropropane
PubChem CID160911202
Molecular FormulaC22H29BrClF5O2
Molecular Weight535.82 g/mol
Exact Mass534.10
IUPAC Namebromoethane;methyl 2-chloro-2,2-difluoroacetate;toluene;1,1,1-trifluoropropane
SMILESCCBr.CCC(F)(F)F.COC(=O)C(F)(F)Cl.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/2C7H8.C3H3ClF2O2.C3H5F3.C2H5Br/c2*1-7-5-3-2-4-6-7;1-8-2(7)3(4,5)6;1-2-3(4,5)6;1-2-3/h2*2-6H,1H3;1H3;2H2,1H3;2H2,1H3
InChIKeySQUPKGQDJIBWTO-UHFFFAOYSA-N
XLogP8.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.82
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze bromoethane;methyl 2-chloro-2,2-difluoroacetate;toluene;1,1,1-trifluoropropane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bromoethane;methyl 2-chloro-2,2-difluoroacetate;toluene;1,1,1-trifluoropropane?
The IUPAC name of bromoethane;methyl 2-chloro-2,2-difluoroacetate;toluene;1,1,1-trifluoropropane (CID 160911202) is bromoethane;methyl 2-chloro-2,2-difluoroacetate;toluene;1,1,1-trifluoropropane.
What is the SMILES notation for bromoethane;methyl 2-chloro-2,2-difluoroacetate;toluene;1,1,1-trifluoropropane?
The canonical SMILES for bromoethane;methyl 2-chloro-2,2-difluoroacetate;toluene;1,1,1-trifluoropropane is CCBr.CCC(F)(F)F.COC(=O)C(F)(F)Cl.Cc1ccccc1.Cc1ccccc1.
What is the InChIKey of bromoethane;methyl 2-chloro-2,2-difluoroacetate;toluene;1,1,1-trifluoropropane?
The InChIKey is SQUPKGQDJIBWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H8.C3H3ClF2O2.C3H5F3.C2H5Br/c2*1-7-5-3-2-4-6-7;1-8-2(7)3(4,5)6;1-2-3(4,5)6;1-2-3/h2*2-6H,1H3;1H3;2H2,1H3;2H2,1H3.
What are the key properties of bromoethane;methyl 2-chloro-2,2-difluoroacetate;toluene;1,1,1-trifluoropropane?
bromoethane;methyl 2-chloro-2,2-difluoroacetate;toluene;1,1,1-trifluoropropane has a molecular weight of 535.82 g/mol, XLogP of 8.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromoethane;methyl 2-chloro-2,2-difluoroacetate;toluene;1,1,1-trifluoropropane is sourced from PubChem (CID 160911202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).