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

C17H17Cl2FO — CID 114861945

IUPAC4-chloro-1-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-2-fluorobenzene
SMILESCOc1cccc(CC(CCl)Cc2ccc(Cl)cc2F)c1
InChIInChI=1S/C17H17Cl2FO/c1-21-16-4-2-3-12(9-16)7-13(11-18)8-14-5-6-15(19)10-17(14)20/h2-6,9-10,13H,7-8,11H2,1H3
InChIKeyCSISSNRBXZYWSN-UHFFFAOYSA-N
MW327.23 g/mol
LogP5.13
Rot. Bonds6

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

4-chloro-1-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-2-fluorobenzene (PubChem CID 114861945) has the molecular formula C17H17Cl2FO and a molecular weight of 327.23 g/mol. Its IUPAC name is 4-chloro-1-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-2-fluorobenzene.

Molecular Properties

Compound Name4-chloro-1-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-2-fluorobenzene
PubChem CID114861945
Molecular FormulaC17H17Cl2FO
Molecular Weight327.23 g/mol
Exact Mass326.06
IUPAC Name4-chloro-1-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-2-fluorobenzene
SMILESCOc1cccc(CC(CCl)Cc2ccc(Cl)cc2F)c1
InChIInChI=1S/C17H17Cl2FO/c1-21-16-4-2-3-12(9-16)7-13(11-18)8-14-5-6-15(19)10-17(14)20/h2-6,9-10,13H,7-8,11H2,1H3
InChIKeyCSISSNRBXZYWSN-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

2-chloro-4-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-1-fluorobenzene
CID 103042043
2-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-4-fluoro-1-methylbenzene
CID 105376013
2-[(2,4-difluorophenyl)methyl]-3-(3-methoxyphenyl)propan-1-ol
CID 66059508
1-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-4-methylbenzene
CID 66033705
1-[2-(chloromethyl)-3-methoxypropyl]-3-methoxybenzene
CID 103985127
4-chloro-2-[2-(chloromethyl)-3-(3-chlorophenyl)propyl]-1-methoxybenzene
CID 66048357
1-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-2-chloro-3-fluorobenzene
CID 115984617
2-(4-chloro-2-fluorophenyl)-1-(3-methoxyphenyl)-N-methylethanamine
CID 114855171
1-[2-(chloromethyl)-4-methoxybutyl]-3-methoxybenzene
CID 66050110
[1-(5-chloro-2-fluorophenyl)-3-(3-methoxyphenyl)propan-2-yl]hydrazine
CID 103053528
1-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-methoxybenzene
CID 66036179
1-[2-(chloromethyl)-4-methylheptyl]-3-methoxybenzene
CID 66047710

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-2-fluorobenzene?
The IUPAC name of 4-chloro-1-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-2-fluorobenzene (CID 114861945) is 4-chloro-1-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-2-fluorobenzene.
What is the SMILES notation for 4-chloro-1-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-2-fluorobenzene?
The canonical SMILES for 4-chloro-1-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-2-fluorobenzene is COc1cccc(CC(CCl)Cc2ccc(Cl)cc2F)c1.
What is the InChIKey of 4-chloro-1-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-2-fluorobenzene?
The InChIKey is CSISSNRBXZYWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2FO/c1-21-16-4-2-3-12(9-16)7-13(11-18)8-14-5-6-15(19)10-17(14)20/h2-6,9-10,13H,7-8,11H2,1H3.
What are the key properties of 4-chloro-1-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-2-fluorobenzene?
4-chloro-1-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-2-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 4-chloro-1-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-2-fluorobenzene is sourced from PubChem (CID 114861945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).