2-[2,2-bis(chloromethyl)pentyl]-4-fluoro-1-methylbenzene

C14H19Cl2F — CID 105376114

IUPAC2-[2,2-bis(chloromethyl)pentyl]-4-fluoro-1-methylbenzene
SMILESCCCC(CCl)(CCl)Cc1cc(F)ccc1C
InChIInChI=1S/C14H19Cl2F/c1-3-6-14(9-15,10-16)8-12-7-13(17)5-4-11(12)2/h4-5,7H,3,6,8-10H2,1-2H3
InChIKeyYWTKFHKNFNVTQD-UHFFFAOYSA-N
MW277.21 g/mol
LogP4.94
Rot. Bonds6

About 2-[2,2-bis(chloromethyl)pentyl]-4-fluoro-1-methylbenzene

2-[2,2-bis(chloromethyl)pentyl]-4-fluoro-1-methylbenzene (PubChem CID 105376114) has the molecular formula C14H19Cl2F and a molecular weight of 277.21 g/mol. Its IUPAC name is 2-[2,2-bis(chloromethyl)pentyl]-4-fluoro-1-methylbenzene.

Molecular Properties

Compound Name2-[2,2-bis(chloromethyl)pentyl]-4-fluoro-1-methylbenzene
PubChem CID105376114
Molecular FormulaC14H19Cl2F
Molecular Weight277.21 g/mol
Exact Mass276.08
IUPAC Name2-[2,2-bis(chloromethyl)pentyl]-4-fluoro-1-methylbenzene
SMILESCCCC(CCl)(CCl)Cc1cc(F)ccc1C
InChIInChI=1S/C14H19Cl2F/c1-3-6-14(9-15,10-16)8-12-7-13(17)5-4-11(12)2/h4-5,7H,3,6,8-10H2,1-2H3
InChIKeyYWTKFHKNFNVTQD-UHFFFAOYSA-N
XLogP4.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.21
LogP ≤ 54.94
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-chloro-2-[2-(chloromethyl)-2-ethylbutyl]-4-fluorobenzene
CID 102621280
2-[2,2-bis(bromomethyl)pentyl]-1-chloro-4-fluorobenzene
CID 102621604
2-[3-chloro-2-(chloromethyl)-2-(2-methylphenyl)propyl]-4-fluoro-1-methylbenzene
CID 105376120
N,2-diethyl-2-[(5-fluoro-2-methylphenyl)methyl]hexan-1-amine
CID 105374931
N-tert-butyl-2-[(5-fluoro-2-methylphenyl)methyl]-2-methylpentan-1-amine
CID 105374927
2-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-4-fluoro-1-methylbenzene
CID 105376123
1-[2,2-bis(chloromethyl)pentyl]-2-chloro-3-fluorobenzene
CID 112654957
4-(5-fluoro-2-methylphenyl)-N,3,3-trimethylbutan-1-amine
CID 105376290
1-(5-fluoro-2-methylphenyl)-N,2-dimethylpropan-2-amine
CID 83698852
2-[(5-fluoro-2-methylphenyl)methyl]-2-methylpropane-1,3-diol
CID 105376091
1-(5-fluoro-2-methylphenyl)-2-methyl-3-(propylamino)propan-2-ol
CID 105375922
2-[(5-fluoro-2-methylphenyl)methyl]-2-methylbutanoic acid
CID 105372510

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis(chloromethyl)pentyl]-4-fluoro-1-methylbenzene?
The IUPAC name of 2-[2,2-bis(chloromethyl)pentyl]-4-fluoro-1-methylbenzene (CID 105376114) is 2-[2,2-bis(chloromethyl)pentyl]-4-fluoro-1-methylbenzene.
What is the SMILES notation for 2-[2,2-bis(chloromethyl)pentyl]-4-fluoro-1-methylbenzene?
The canonical SMILES for 2-[2,2-bis(chloromethyl)pentyl]-4-fluoro-1-methylbenzene is CCCC(CCl)(CCl)Cc1cc(F)ccc1C.
What is the InChIKey of 2-[2,2-bis(chloromethyl)pentyl]-4-fluoro-1-methylbenzene?
The InChIKey is YWTKFHKNFNVTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2F/c1-3-6-14(9-15,10-16)8-12-7-13(17)5-4-11(12)2/h4-5,7H,3,6,8-10H2,1-2H3.
What are the key properties of 2-[2,2-bis(chloromethyl)pentyl]-4-fluoro-1-methylbenzene?
2-[2,2-bis(chloromethyl)pentyl]-4-fluoro-1-methylbenzene has a molecular weight of 277.21 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis(chloromethyl)pentyl]-4-fluoro-1-methylbenzene is sourced from PubChem (CID 105376114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).