1-[2,2-bis(chloromethyl)pentyl]-2-chloro-3-fluorobenzene

C13H16Cl3F — CID 112654957

IUPAC1-[2,2-bis(chloromethyl)pentyl]-2-chloro-3-fluorobenzene
SMILESCCCC(CCl)(CCl)Cc1cccc(F)c1Cl
InChIInChI=1S/C13H16Cl3F/c1-2-6-13(8-14,9-15)7-10-4-3-5-11(17)12(10)16/h3-5H,2,6-9H2,1H3
InChIKeyUQYIFMVTURSKJK-UHFFFAOYSA-N
MW297.63 g/mol
LogP5.29
Rot. Bonds6

About 1-[2,2-bis(chloromethyl)pentyl]-2-chloro-3-fluorobenzene

1-[2,2-bis(chloromethyl)pentyl]-2-chloro-3-fluorobenzene (PubChem CID 112654957) has the molecular formula C13H16Cl3F and a molecular weight of 297.63 g/mol. Its IUPAC name is 1-[2,2-bis(chloromethyl)pentyl]-2-chloro-3-fluorobenzene.

Molecular Properties

Compound Name1-[2,2-bis(chloromethyl)pentyl]-2-chloro-3-fluorobenzene
PubChem CID112654957
Molecular FormulaC13H16Cl3F
Molecular Weight297.63 g/mol
Exact Mass296.03
IUPAC Name1-[2,2-bis(chloromethyl)pentyl]-2-chloro-3-fluorobenzene
SMILESCCCC(CCl)(CCl)Cc1cccc(F)c1Cl
InChIInChI=1S/C13H16Cl3F/c1-2-6-13(8-14,9-15)7-10-4-3-5-11(17)12(10)16/h3-5H,2,6-9H2,1H3
InChIKeyUQYIFMVTURSKJK-UHFFFAOYSA-N
XLogP5.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.63
LogP ≤ 55.29
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-[2,2-bis(chloromethyl)pentyl]-2,3-dichlorobenzene
CID 107310887
2-chloro-1-[2-(chloromethyl)-2-methylpentyl]-3-fluorobenzene
CID 112654877
1-(2-chloro-3-fluorophenyl)-2-phenylpentan-2-ol
CID 115983354
N-[(2-chloro-3-fluorophenyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine
CID 106252455
1-(2-chloro-3-fluorophenyl)-2-methylheptan-2-ol
CID 112653134
2-[(2-chloro-3-fluorophenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol
CID 112654949
3-[(2-chloro-3-fluorophenyl)methyl]-2-methylpentan-3-amine
CID 112653213
2-[2,2-bis(chloromethyl)pentyl]-4-fluoro-1-methylbenzene
CID 105376114
3-(2-chloro-3-fluorophenyl)-2,2-difluoropropanoic acid
CID 162738183
2-chloro-1-[(2-chloro-3-fluorophenyl)methyl]-3-fluorobenzene
CID 173100406
2-chloro-1-[3-chloro-2-(chloromethyl)-2-(3-chlorophenyl)propyl]-3-fluorobenzene
CID 115984651
1-(2-chloro-3-fluorophenyl)-2-phenylpropan-2-ol
CID 112652939

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-bis(chloromethyl)pentyl]-2-chloro-3-fluorobenzene?
The IUPAC name of 1-[2,2-bis(chloromethyl)pentyl]-2-chloro-3-fluorobenzene (CID 112654957) is 1-[2,2-bis(chloromethyl)pentyl]-2-chloro-3-fluorobenzene.
What is the SMILES notation for 1-[2,2-bis(chloromethyl)pentyl]-2-chloro-3-fluorobenzene?
The canonical SMILES for 1-[2,2-bis(chloromethyl)pentyl]-2-chloro-3-fluorobenzene is CCCC(CCl)(CCl)Cc1cccc(F)c1Cl.
What is the InChIKey of 1-[2,2-bis(chloromethyl)pentyl]-2-chloro-3-fluorobenzene?
The InChIKey is UQYIFMVTURSKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl3F/c1-2-6-13(8-14,9-15)7-10-4-3-5-11(17)12(10)16/h3-5H,2,6-9H2,1H3.
What are the key properties of 1-[2,2-bis(chloromethyl)pentyl]-2-chloro-3-fluorobenzene?
1-[2,2-bis(chloromethyl)pentyl]-2-chloro-3-fluorobenzene has a molecular weight of 297.63 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-bis(chloromethyl)pentyl]-2-chloro-3-fluorobenzene is sourced from PubChem (CID 112654957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).