2-chloro-1-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-methylbenzene

C17H17Cl2F — CID 106870664

IUPAC2-chloro-1-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-methylbenzene
SMILESCc1ccc(CC(CCl)Cc2cccc(F)c2)c(Cl)c1
InChIInChI=1S/C17H17Cl2F/c1-12-5-6-15(17(19)7-12)9-14(11-18)8-13-3-2-4-16(20)10-13/h2-7,10,14H,8-9,11H2,1H3
InChIKeyDOKNUODXBVAFLM-UHFFFAOYSA-N
MW311.23 g/mol
LogP5.43
Rot. Bonds5

About 2-chloro-1-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-methylbenzene

2-chloro-1-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-methylbenzene (PubChem CID 106870664) has the molecular formula C17H17Cl2F and a molecular weight of 311.23 g/mol. Its IUPAC name is 2-chloro-1-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-methylbenzene.

Molecular Properties

Compound Name2-chloro-1-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-methylbenzene
PubChem CID106870664
Molecular FormulaC17H17Cl2F
Molecular Weight311.23 g/mol
Exact Mass310.07
IUPAC Name2-chloro-1-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-methylbenzene
SMILESCc1ccc(CC(CCl)Cc2cccc(F)c2)c(Cl)c1
InChIInChI=1S/C17H17Cl2F/c1-12-5-6-15(17(19)7-12)9-14(11-18)8-13-3-2-4-16(20)10-13/h2-7,10,14H,8-9,11H2,1H3
InChIKeyDOKNUODXBVAFLM-UHFFFAOYSA-N
XLogP5.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.23
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-4-methylphenyl)-3-(3-fluorophenyl)-N-methylpropan-2-amine
CID 106867013
2-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-fluoro-1-methylbenzene
CID 105376010
2-chloro-1-[2-(chloromethyl)-4-methylpentyl]-4-methylbenzene
CID 106870652
1-[2-(chloromethyl)pentyl]-3-fluorobenzene
CID 66034090
1-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-methoxybenzene
CID 66036179
1-[3-bromo-2-(3-fluorophenyl)propyl]-2-chloro-4-methylbenzene
CID 106870715
2-[(2-chloro-5-fluorophenyl)methyl]-3-(3-methylphenyl)propan-1-ol
CID 102621201
1-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-4-methylbenzene
CID 66041066
2-[(3-fluorophenyl)methyl]-3-(3-methylphenyl)propan-1-amine
CID 62529987
1-chloro-3-[2-(chloromethyl)-3-(2-methylphenyl)propyl]benzene
CID 66048137
1-[2-(bromomethyl)-3-(4-chlorophenyl)propyl]-2-chloro-4-methylbenzene
CID 106870696
2-[(4-fluoro-2-methylphenyl)methyl]-3-(3-fluorophenyl)propan-1-ol
CID 114349827

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-methylbenzene?
The IUPAC name of 2-chloro-1-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-methylbenzene (CID 106870664) is 2-chloro-1-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-methylbenzene.
What is the SMILES notation for 2-chloro-1-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-methylbenzene?
The canonical SMILES for 2-chloro-1-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-methylbenzene is Cc1ccc(CC(CCl)Cc2cccc(F)c2)c(Cl)c1.
What is the InChIKey of 2-chloro-1-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-methylbenzene?
The InChIKey is DOKNUODXBVAFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2F/c1-12-5-6-15(17(19)7-12)9-14(11-18)8-13-3-2-4-16(20)10-13/h2-7,10,14H,8-9,11H2,1H3.
What are the key properties of 2-chloro-1-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-methylbenzene?
2-chloro-1-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-methylbenzene has a molecular weight of 311.23 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-methylbenzene is sourced from PubChem (CID 106870664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).