2-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-4-fluoro-1-methylbenzene

C18H20ClFO — CID 105376013

IUPAC2-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-4-fluoro-1-methylbenzene
SMILESCOc1cccc(CC(CCl)Cc2cc(F)ccc2C)c1
InChIInChI=1S/C18H20ClFO/c1-13-6-7-17(20)11-16(13)9-15(12-19)8-14-4-3-5-18(10-14)21-2/h3-7,10-11,15H,8-9,12H2,1-2H3
InChIKeySVJIADHXDOUQCF-UHFFFAOYSA-N
MW306.81 g/mol
LogP4.78
Rot. Bonds6

About 2-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-4-fluoro-1-methylbenzene

2-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-4-fluoro-1-methylbenzene (PubChem CID 105376013) has the molecular formula C18H20ClFO and a molecular weight of 306.81 g/mol. Its IUPAC name is 2-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-4-fluoro-1-methylbenzene.

Molecular Properties

Compound Name2-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-4-fluoro-1-methylbenzene
PubChem CID105376013
Molecular FormulaC18H20ClFO
Molecular Weight306.81 g/mol
Exact Mass306.12
IUPAC Name2-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-4-fluoro-1-methylbenzene
SMILESCOc1cccc(CC(CCl)Cc2cc(F)ccc2C)c1
InChIInChI=1S/C18H20ClFO/c1-13-6-7-17(20)11-16(13)9-15(12-19)8-14-4-3-5-18(10-14)21-2/h3-7,10-11,15H,8-9,12H2,1-2H3
InChIKeySVJIADHXDOUQCF-UHFFFAOYSA-N
XLogP4.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.81
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-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-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-fluoro-1-methylbenzene
CID 105376010
1-(5-fluoro-2-methylphenyl)-3-(3-methoxyphenyl)propan-2-amine
CID 105373754
4-chloro-1-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-2-fluorobenzene
CID 114861945
1-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-4-methylbenzene
CID 66033705
1-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-methoxybenzene
CID 66036179
2-chloro-4-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-1-fluorobenzene
CID 103042043
1-[2-(chloromethyl)-3-methoxypropyl]-3-methoxybenzene
CID 103985127
2-[(3-methoxyphenyl)methyl]-3-(2-methylphenyl)propan-1-amine
CID 62529007
2-[(2,4-difluorophenyl)methyl]-3-(3-methoxyphenyl)propan-1-ol
CID 66059508
1-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-2-chloro-3-fluorobenzene
CID 115984617
2-[(3-chlorophenyl)methyl]-3-(5-fluoro-2-methylphenyl)propan-1-ol
CID 105375957
1-[2-(chloromethyl)-4-methoxybutyl]-3-methoxybenzene
CID 66050110

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-4-fluoro-1-methylbenzene?
The IUPAC name of 2-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-4-fluoro-1-methylbenzene (CID 105376013) is 2-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-4-fluoro-1-methylbenzene.
What is the SMILES notation for 2-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-4-fluoro-1-methylbenzene?
The canonical SMILES for 2-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-4-fluoro-1-methylbenzene is COc1cccc(CC(CCl)Cc2cc(F)ccc2C)c1.
What is the InChIKey of 2-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-4-fluoro-1-methylbenzene?
The InChIKey is SVJIADHXDOUQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFO/c1-13-6-7-17(20)11-16(13)9-15(12-19)8-14-4-3-5-18(10-14)21-2/h3-7,10-11,15H,8-9,12H2,1-2H3.
What are the key properties of 2-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-4-fluoro-1-methylbenzene?
2-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-4-fluoro-1-methylbenzene has a molecular weight of 306.81 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-4-fluoro-1-methylbenzene is sourced from PubChem (CID 105376013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).