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

C17H18ClFO2 — CID 63049684

IUPAC2-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-1-methylbenzene
SMILESCOc1ccc(CC(Cl)c2cc(F)ccc2C)cc1OC
InChIInChI=1S/C17H18ClFO2/c1-11-4-6-13(19)10-14(11)15(18)8-12-5-7-16(20-2)17(9-12)21-3/h4-7,9-10,15H,8H2,1-3H3
InChIKeyBDCWTOJHWWGPRP-UHFFFAOYSA-N
MW308.78 g/mol
LogP4.67
Rot. Bonds5

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

2-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-1-methylbenzene (PubChem CID 63049684) has the molecular formula C17H18ClFO2 and a molecular weight of 308.78 g/mol. Its IUPAC name is 2-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-1-methylbenzene.

Molecular Properties

Compound Name2-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-1-methylbenzene
PubChem CID63049684
Molecular FormulaC17H18ClFO2
Molecular Weight308.78 g/mol
Exact Mass308.10
IUPAC Name2-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-1-methylbenzene
SMILESCOc1ccc(CC(Cl)c2cc(F)ccc2C)cc1OC
InChIInChI=1S/C17H18ClFO2/c1-11-4-6-13(19)10-14(11)15(18)8-12-5-7-16(20-2)17(9-12)21-3/h4-7,9-10,15H,8H2,1-3H3
InChIKeyBDCWTOJHWWGPRP-UHFFFAOYSA-N
XLogP4.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.78
LogP ≤ 54.67
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]-4-fluoro-1-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

2-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-1,4-difluorobenzene
CID 61084129
2-(3,4-dimethoxyphenyl)-1-(4-fluoro-2-methylphenyl)ethanamine
CID 62790885
2-(3-fluoro-4-methoxyphenyl)-1-(5-fluoro-2-methylphenyl)-N-methylethanamine
CID 62605096
1-[1-chloro-2-(4-methylphenyl)ethyl]-4,5-dimethoxy-2-methylbenzene
CID 63435129
2-(3,4-dimethylphenyl)-1-(5-fluoro-2-methoxyphenyl)-N-methylethanamine
CID 62551268
2-chloro-3-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]furan
CID 106689725
2-chloro-4-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-1-fluorobenzene
CID 82876049
4-[2-chloro-2-(3-methylphenyl)ethyl]-1,2-dimethoxybenzene
CID 63016812
4-chloro-2-[1-chloro-2-(3-fluorophenyl)ethyl]-1-methoxybenzene
CID 63542483
(2-fluoro-4,5-dimethoxyphenyl)-(5-fluoro-2-methylphenyl)methanamine
CID 63048771
3-chloro-4-(3,4-dimethoxyphenyl)butan-2-one
CID 82185003
(3-chloro-4-methoxyphenyl)-(5-fluoro-2-methylphenyl)methanamine
CID 63047550

Frequently Asked Questions

What is the IUPAC name of 2-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-1-methylbenzene?
The IUPAC name of 2-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-1-methylbenzene (CID 63049684) is 2-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-1-methylbenzene.
What is the SMILES notation for 2-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-1-methylbenzene?
The canonical SMILES for 2-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-1-methylbenzene is COc1ccc(CC(Cl)c2cc(F)ccc2C)cc1OC.
What is the InChIKey of 2-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-1-methylbenzene?
The InChIKey is BDCWTOJHWWGPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFO2/c1-11-4-6-13(19)10-14(11)15(18)8-12-5-7-16(20-2)17(9-12)21-3/h4-7,9-10,15H,8H2,1-3H3.
What are the key properties of 2-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-1-methylbenzene?
2-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-1-methylbenzene has a molecular weight of 308.78 g/mol, XLogP of 4.67, 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]-4-fluoro-1-methylbenzene is sourced from PubChem (CID 63049684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).