2-chloro-4-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-1-fluorobenzene

C17H17Cl2FO — CID 103042043

IUPAC2-chloro-4-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-1-fluorobenzene
SMILESCOc1cccc(CC(CCl)Cc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C17H17Cl2FO/c1-21-15-4-2-3-12(9-15)7-14(11-18)8-13-5-6-17(20)16(19)10-13/h2-6,9-10,14H,7-8,11H2,1H3
InChIKeyRDULRSPIQZLLGH-UHFFFAOYSA-N
MW327.23 g/mol
LogP5.13
Rot. Bonds6

About 2-chloro-4-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-1-fluorobenzene

2-chloro-4-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-1-fluorobenzene (PubChem CID 103042043) has the molecular formula C17H17Cl2FO and a molecular weight of 327.23 g/mol. Its IUPAC name is 2-chloro-4-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-1-fluorobenzene.

Molecular Properties

Compound Name2-chloro-4-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-1-fluorobenzene
PubChem CID103042043
Molecular FormulaC17H17Cl2FO
Molecular Weight327.23 g/mol
Exact Mass326.06
IUPAC Name2-chloro-4-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-1-fluorobenzene
SMILESCOc1cccc(CC(CCl)Cc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C17H17Cl2FO/c1-21-15-4-2-3-12(9-15)7-14(11-18)8-13-5-6-17(20)16(19)10-13/h2-6,9-10,14H,7-8,11H2,1H3
InChIKeyRDULRSPIQZLLGH-UHFFFAOYSA-N
XLogP5.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.23
LogP ≤ 55.13
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

4-chloro-1-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-2-fluorobenzene
CID 114861945
1-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-4-methylbenzene
CID 66033705
4-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-2-chloro-1-fluorobenzene
CID 103042042
1-[2-(chloromethyl)-3-methoxypropyl]-3-methoxybenzene
CID 103985127
1-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-methoxybenzene
CID 66036179
2-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-4-fluoro-1-methylbenzene
CID 105376013
1-[2-(chloromethyl)-4-methoxybutyl]-3-methoxybenzene
CID 66050110
2-(3-chloro-4-fluorophenyl)-1-(3,5-dimethoxyphenyl)ethanol
CID 103038976
1-(3-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)propan-2-amine
CID 103039883
N-[(3-chloro-4-fluorophenyl)methyl]-3-methoxyaniline
CID 81144109
1-[2-(chloromethyl)-4-methylsulfonylbutyl]-3-methoxybenzene
CID 66048810
1-[2-(chloromethyl)-4-methylheptyl]-3-methoxybenzene
CID 66047710

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-1-fluorobenzene?
The IUPAC name of 2-chloro-4-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-1-fluorobenzene (CID 103042043) is 2-chloro-4-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-1-fluorobenzene.
What is the SMILES notation for 2-chloro-4-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-1-fluorobenzene?
The canonical SMILES for 2-chloro-4-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-1-fluorobenzene is COc1cccc(CC(CCl)Cc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of 2-chloro-4-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-1-fluorobenzene?
The InChIKey is RDULRSPIQZLLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2FO/c1-21-15-4-2-3-12(9-15)7-14(11-18)8-13-5-6-17(20)16(19)10-13/h2-6,9-10,14H,7-8,11H2,1H3.
What are the key properties of 2-chloro-4-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-1-fluorobenzene?
2-chloro-4-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-1-fluorobenzene has a molecular weight of 327.23 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-1-fluorobenzene is sourced from PubChem (CID 103042043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).