1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-chloro-2-fluorobenzene

C14H18Cl3F — CID 114862219

IUPAC1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-chloro-2-fluorobenzene
SMILESCC(C)CC(CCl)(CCl)Cc1ccc(Cl)cc1F
InChIInChI=1S/C14H18Cl3F/c1-10(2)6-14(8-15,9-16)7-11-3-4-12(17)5-13(11)18/h3-5,10H,6-9H2,1-2H3
InChIKeyLGEHZLPYJCKWGL-UHFFFAOYSA-N
MW311.66 g/mol
LogP5.53
Rot. Bonds6

About 1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-chloro-2-fluorobenzene

1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-chloro-2-fluorobenzene (PubChem CID 114862219) has the molecular formula C14H18Cl3F and a molecular weight of 311.66 g/mol. Its IUPAC name is 1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-chloro-2-fluorobenzene.

Molecular Properties

Compound Name1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-chloro-2-fluorobenzene
PubChem CID114862219
Molecular FormulaC14H18Cl3F
Molecular Weight311.66 g/mol
Exact Mass310.05
IUPAC Name1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-chloro-2-fluorobenzene
SMILESCC(C)CC(CCl)(CCl)Cc1ccc(Cl)cc1F
InChIInChI=1S/C14H18Cl3F/c1-10(2)6-14(8-15,9-16)7-11-3-4-12(17)5-13(11)18/h3-5,10H,6-9H2,1-2H3
InChIKeyLGEHZLPYJCKWGL-UHFFFAOYSA-N
XLogP5.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.66
LogP ≤ 55.53
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)-4-methylpentyl]-2-fluorobenzene
CID 79448312
4-[2,2-bis(chloromethyl)-4-methylpentyl]-2-chloro-1-fluorobenzene
CID 103042148
4-chloro-1-[2-(chloromethyl)-2,3-dimethylbutyl]-2-fluorobenzene
CID 114862097
1-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-4-chloro-2-fluorobenzene
CID 114862213
1-[2-(bromomethyl)-2-ethylbutyl]-4-chloro-2-fluorobenzene
CID 114861988
1-(4-chloro-2-fluorophenyl)-2,3,3-trimethylbutan-2-ol
CID 114852559
1-(4-chloro-2-fluorophenyl)-2,5-dimethylhexan-2-ol
CID 114280035
4-chloro-1-(2-ethyl-2-methylbutyl)-2-fluorobenzene
CID 70931596
4-[2,2-bis(chloromethyl)-4-methylpentyl]-2-fluoro-1-methoxybenzene
CID 79447677
5-(4-chloro-2-fluorophenyl)-N-ethyl-4,4-dimethylpentan-2-amine
CID 114860071
3-(4-chloro-2-fluorophenyl)-2,2-dimethyl-N-propan-2-ylpropan-1-amine
CID 114858536
1-[2,2-bis(chloromethyl)butyl]-2,4-dichlorobenzene
CID 79447331

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-chloro-2-fluorobenzene?
The IUPAC name of 1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-chloro-2-fluorobenzene (CID 114862219) is 1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-chloro-2-fluorobenzene.
What is the SMILES notation for 1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-chloro-2-fluorobenzene?
The canonical SMILES for 1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-chloro-2-fluorobenzene is CC(C)CC(CCl)(CCl)Cc1ccc(Cl)cc1F.
What is the InChIKey of 1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-chloro-2-fluorobenzene?
The InChIKey is LGEHZLPYJCKWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl3F/c1-10(2)6-14(8-15,9-16)7-11-3-4-12(17)5-13(11)18/h3-5,10H,6-9H2,1-2H3.
What are the key properties of 1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-chloro-2-fluorobenzene?
1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-chloro-2-fluorobenzene has a molecular weight of 311.66 g/mol, XLogP of 5.53, 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)-4-methylpentyl]-4-chloro-2-fluorobenzene is sourced from PubChem (CID 114862219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).