2-[2-chloro-2-[3-(difluoromethoxy)phenyl]ethyl]-1,4-dimethylbenzene

C17H17ClF2O — CID 63542173

IUPAC2-[2-chloro-2-[3-(difluoromethoxy)phenyl]ethyl]-1,4-dimethylbenzene
SMILESCc1ccc(C)c(CC(Cl)c2cccc(OC(F)F)c2)c1
InChIInChI=1S/C17H17ClF2O/c1-11-6-7-12(2)14(8-11)10-16(18)13-4-3-5-15(9-13)21-17(19)20/h3-9,16-17H,10H2,1-2H3
InChIKeyQGMHVWTWUHRFGD-UHFFFAOYSA-N
MW310.77 g/mol
LogP5.43
Rot. Bonds5

About 2-[2-chloro-2-[3-(difluoromethoxy)phenyl]ethyl]-1,4-dimethylbenzene

2-[2-chloro-2-[3-(difluoromethoxy)phenyl]ethyl]-1,4-dimethylbenzene (PubChem CID 63542173) has the molecular formula C17H17ClF2O and a molecular weight of 310.77 g/mol. Its IUPAC name is 2-[2-chloro-2-[3-(difluoromethoxy)phenyl]ethyl]-1,4-dimethylbenzene.

Molecular Properties

Compound Name2-[2-chloro-2-[3-(difluoromethoxy)phenyl]ethyl]-1,4-dimethylbenzene
PubChem CID63542173
Molecular FormulaC17H17ClF2O
Molecular Weight310.77 g/mol
Exact Mass310.09
IUPAC Name2-[2-chloro-2-[3-(difluoromethoxy)phenyl]ethyl]-1,4-dimethylbenzene
SMILESCc1ccc(C)c(CC(Cl)c2cccc(OC(F)F)c2)c1
InChIInChI=1S/C17H17ClF2O/c1-11-6-7-12(2)14(8-11)10-16(18)13-4-3-5-15(9-13)21-17(19)20/h3-9,16-17H,10H2,1-2H3
InChIKeyQGMHVWTWUHRFGD-UHFFFAOYSA-N
XLogP5.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.77
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[2-chloro-2-(3-iodophenyl)ethyl]-1,4-dimethylbenzene
CID 63544772
1-[1-chloro-2-(2,5-dimethylphenyl)ethyl]-3,5-dimethoxybenzene
CID 63543209
2-[2-chloro-2-(3-fluoro-4-methylphenyl)ethyl]-1,4-dimethylbenzene
CID 55224644
5-[1-chloro-2-(2,5-dimethylphenyl)ethyl]-2-methoxy-1,3-dimethylbenzene
CID 83044402
2-[2-chloro-2-(4-iodophenyl)ethyl]-1,4-dimethylbenzene
CID 55224453
2-[2-(4-bromophenyl)-2-chloroethyl]-1,4-dimethylbenzene
CID 55219227
1-[3-(difluoromethoxy)phenyl]-N-methyl-2-(4-methylphenyl)ethanamine
CID 61064898
2-(3-chlorophenoxy)-3-(2,5-dimethylphenyl)propanoic acid
CID 133150429
1-[1-chloro-2-(2,5-dimethylphenyl)ethyl]-2,3-difluorobenzene
CID 63544773
1-[3-(difluoromethoxy)phenyl]-2-(3,5-dimethylphenyl)ethanol
CID 114980286
6-[1-chloro-2-(2,5-dimethylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene
CID 63430990
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2,5-dimethylbenzamide
CID 42961731

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-2-[3-(difluoromethoxy)phenyl]ethyl]-1,4-dimethylbenzene?
The IUPAC name of 2-[2-chloro-2-[3-(difluoromethoxy)phenyl]ethyl]-1,4-dimethylbenzene (CID 63542173) is 2-[2-chloro-2-[3-(difluoromethoxy)phenyl]ethyl]-1,4-dimethylbenzene.
What is the SMILES notation for 2-[2-chloro-2-[3-(difluoromethoxy)phenyl]ethyl]-1,4-dimethylbenzene?
The canonical SMILES for 2-[2-chloro-2-[3-(difluoromethoxy)phenyl]ethyl]-1,4-dimethylbenzene is Cc1ccc(C)c(CC(Cl)c2cccc(OC(F)F)c2)c1.
What is the InChIKey of 2-[2-chloro-2-[3-(difluoromethoxy)phenyl]ethyl]-1,4-dimethylbenzene?
The InChIKey is QGMHVWTWUHRFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF2O/c1-11-6-7-12(2)14(8-11)10-16(18)13-4-3-5-15(9-13)21-17(19)20/h3-9,16-17H,10H2,1-2H3.
What are the key properties of 2-[2-chloro-2-[3-(difluoromethoxy)phenyl]ethyl]-1,4-dimethylbenzene?
2-[2-chloro-2-[3-(difluoromethoxy)phenyl]ethyl]-1,4-dimethylbenzene has a molecular weight of 310.77 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-2-[3-(difluoromethoxy)phenyl]ethyl]-1,4-dimethylbenzene is sourced from PubChem (CID 63542173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).