2-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-1,4-difluorobenzene

C16H15ClF2O2 — CID 61084129

IUPAC2-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-1,4-difluorobenzene
SMILESCOc1ccc(CC(Cl)c2cc(F)ccc2F)cc1OC
InChIInChI=1S/C16H15ClF2O2/c1-20-15-6-3-10(8-16(15)21-2)7-13(17)12-9-11(18)4-5-14(12)19/h3-6,8-9,13H,7H2,1-2H3
InChIKeyWCDNUCVPNNFBRU-UHFFFAOYSA-N
MW312.74 g/mol
LogP4.50
Rot. Bonds5

About 2-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-1,4-difluorobenzene

2-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-1,4-difluorobenzene (PubChem CID 61084129) has the molecular formula C16H15ClF2O2 and a molecular weight of 312.74 g/mol. Its IUPAC name is 2-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-1,4-difluorobenzene.

Molecular Properties

Compound Name2-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-1,4-difluorobenzene
PubChem CID61084129
Molecular FormulaC16H15ClF2O2
Molecular Weight312.74 g/mol
Exact Mass312.07
IUPAC Name2-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-1,4-difluorobenzene
SMILESCOc1ccc(CC(Cl)c2cc(F)ccc2F)cc1OC
InChIInChI=1S/C16H15ClF2O2/c1-20-15-6-3-10(8-16(15)21-2)7-13(17)12-9-11(18)4-5-14(12)19/h3-6,8-9,13H,7H2,1-2H3
InChIKeyWCDNUCVPNNFBRU-UHFFFAOYSA-N
XLogP4.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.74
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-1,4-difluorobenzene 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

2-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-1-methylbenzene
CID 63049684
2-chloro-4-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-1-fluorobenzene
CID 82876049
4-chloro-2-[1-chloro-2-(3-fluorophenyl)ethyl]-1-methoxybenzene
CID 63542483
2-chloro-3-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]furan
CID 106689725
4-bromo-2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-1-fluorobenzene
CID 63544125
2-(3,4-dimethoxyphenyl)-1-(4-fluoro-2-methylphenyl)ethanamine
CID 62790885
1-chloro-2-[1-chloro-2-(4-chlorophenyl)ethyl]-4,5-dimethoxybenzene
CID 63432776
2-(3-bromo-4-methoxyphenyl)-1-(2,5-difluorophenyl)-N-methylethanamine
CID 63673603
1-chloro-4-[2-chloro-2-(2-methoxyphenyl)ethyl]benzene
CID 63543868
2-[1-chloro-2-(4-nitrophenyl)ethyl]-1,4-difluorobenzene
CID 63016833
2-(5-chloro-2-methoxyphenyl)-1-(2,5-difluorophenyl)ethanol
CID 63661823
4-[(2R,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene
CID 515707

Frequently Asked Questions

What is the IUPAC name of 2-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-1,4-difluorobenzene?
The IUPAC name of 2-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-1,4-difluorobenzene (CID 61084129) is 2-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-1,4-difluorobenzene.
What is the SMILES notation for 2-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-1,4-difluorobenzene?
The canonical SMILES for 2-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-1,4-difluorobenzene is COc1ccc(CC(Cl)c2cc(F)ccc2F)cc1OC.
What is the InChIKey of 2-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-1,4-difluorobenzene?
The InChIKey is WCDNUCVPNNFBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF2O2/c1-20-15-6-3-10(8-16(15)21-2)7-13(17)12-9-11(18)4-5-14(12)19/h3-6,8-9,13H,7H2,1-2H3.
What are the key properties of 2-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-1,4-difluorobenzene?
2-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-1,4-difluorobenzene has a molecular weight of 312.74 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-1,4-difluorobenzene is sourced from PubChem (CID 61084129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).