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

C14H18Cl3F — CID 103042148

IUPAC4-[2,2-bis(chloromethyl)-4-methylpentyl]-2-chloro-1-fluorobenzene
SMILESCC(C)CC(CCl)(CCl)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H18Cl3F/c1-10(2)6-14(8-15,9-16)7-11-3-4-13(18)12(17)5-11/h3-5,10H,6-9H2,1-2H3
InChIKeyJEFNEIDLVAULCP-UHFFFAOYSA-N
MW311.66 g/mol
LogP5.53
Rot. Bonds6

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

4-[2,2-bis(chloromethyl)-4-methylpentyl]-2-chloro-1-fluorobenzene (PubChem CID 103042148) has the molecular formula C14H18Cl3F and a molecular weight of 311.66 g/mol. Its IUPAC name is 4-[2,2-bis(chloromethyl)-4-methylpentyl]-2-chloro-1-fluorobenzene.

Molecular Properties

Compound Name4-[2,2-bis(chloromethyl)-4-methylpentyl]-2-chloro-1-fluorobenzene
PubChem CID103042148
Molecular FormulaC14H18Cl3F
Molecular Weight311.66 g/mol
Exact Mass310.05
IUPAC Name4-[2,2-bis(chloromethyl)-4-methylpentyl]-2-chloro-1-fluorobenzene
SMILESCC(C)CC(CCl)(CCl)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H18Cl3F/c1-10(2)6-14(8-15,9-16)7-11-3-4-13(18)12(17)5-11/h3-5,10H,6-9H2,1-2H3
InChIKeyJEFNEIDLVAULCP-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2,2-bis(chloromethyl)-4-methylpentyl]-2-fluoro-1-methoxybenzene
CID 79447677
1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-chloro-2-fluorobenzene
CID 114862219
2-[(3-chloro-4-fluorophenyl)methyl]-2-ethyl-N-(2-methylpropyl)butan-1-amine
CID 103041075
1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-iodobenzene
CID 79447299
1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-bromobenzene
CID 79448134
2-[(3-chloro-4-fluorophenyl)methyl]-2-ethylpropane-1,3-diol
CID 103042129
1-(3-chloro-4-fluorophenyl)-2,3-dimethylbutan-2-amine
CID 103039245
1-(3-chloro-4-fluorophenyl)-2,3-dimethylbutan-2-ol
CID 103038887
4-(3-chloro-4-fluorophenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 103042327
4-[2,2-bis(bromomethyl)-4-methylpentyl]-2-bromo-1-fluorobenzene
CID 79453796
1-(3-chloro-4-fluorophenyl)-N,2-dimethylpropan-2-amine
CID 82649708
N-[(3-chloro-4-fluorophenyl)methyl]-2,6-dimethylheptan-4-amine
CID 63478552

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-bis(chloromethyl)-4-methylpentyl]-2-chloro-1-fluorobenzene?
The IUPAC name of 4-[2,2-bis(chloromethyl)-4-methylpentyl]-2-chloro-1-fluorobenzene (CID 103042148) is 4-[2,2-bis(chloromethyl)-4-methylpentyl]-2-chloro-1-fluorobenzene.
What is the SMILES notation for 4-[2,2-bis(chloromethyl)-4-methylpentyl]-2-chloro-1-fluorobenzene?
The canonical SMILES for 4-[2,2-bis(chloromethyl)-4-methylpentyl]-2-chloro-1-fluorobenzene is CC(C)CC(CCl)(CCl)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 4-[2,2-bis(chloromethyl)-4-methylpentyl]-2-chloro-1-fluorobenzene?
The InChIKey is JEFNEIDLVAULCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl3F/c1-10(2)6-14(8-15,9-16)7-11-3-4-13(18)12(17)5-11/h3-5,10H,6-9H2,1-2H3.
What are the key properties of 4-[2,2-bis(chloromethyl)-4-methylpentyl]-2-chloro-1-fluorobenzene?
4-[2,2-bis(chloromethyl)-4-methylpentyl]-2-chloro-1-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 4-[2,2-bis(chloromethyl)-4-methylpentyl]-2-chloro-1-fluorobenzene is sourced from PubChem (CID 103042148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).