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

C14H19Cl2F — CID 79448312

IUPAC1-[2,2-bis(chloromethyl)-4-methylpentyl]-2-fluorobenzene
SMILESCC(C)CC(CCl)(CCl)Cc1ccccc1F
InChIInChI=1S/C14H19Cl2F/c1-11(2)7-14(9-15,10-16)8-12-5-3-4-6-13(12)17/h3-6,11H,7-10H2,1-2H3
InChIKeyKTXSTFBVIVJUCU-UHFFFAOYSA-N
MW277.21 g/mol
LogP4.88
Rot. Bonds6

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

1-[2,2-bis(chloromethyl)-4-methylpentyl]-2-fluorobenzene (PubChem CID 79448312) has the molecular formula C14H19Cl2F and a molecular weight of 277.21 g/mol. Its IUPAC name is 1-[2,2-bis(chloromethyl)-4-methylpentyl]-2-fluorobenzene.

Molecular Properties

Compound Name1-[2,2-bis(chloromethyl)-4-methylpentyl]-2-fluorobenzene
PubChem CID79448312
Molecular FormulaC14H19Cl2F
Molecular Weight277.21 g/mol
Exact Mass276.08
IUPAC Name1-[2,2-bis(chloromethyl)-4-methylpentyl]-2-fluorobenzene
SMILESCC(C)CC(CCl)(CCl)Cc1ccccc1F
InChIInChI=1S/C14H19Cl2F/c1-11(2)7-14(9-15,10-16)8-12-5-3-4-6-13(12)17/h3-6,11H,7-10H2,1-2H3
InChIKeyKTXSTFBVIVJUCU-UHFFFAOYSA-N
XLogP4.88
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 ≤ 54.88
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(bromomethyl)-4-methylpentyl]-2-fluorobenzene
CID 79453288
1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-chloro-2-fluorobenzene
CID 114862219
2-[(2-chloro-3-fluorophenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol
CID 112654949
4-[2,2-bis(chloromethyl)-4-methylpentyl]-2-chloro-1-fluorobenzene
CID 103042148
2-[(3-chloro-2-fluorophenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol
CID 102863925
4-[2,2-bis(chloromethyl)-4-methylpentyl]-2-fluoro-1-methoxybenzene
CID 79447677
2-ethyl-2-[(2-fluorophenyl)methyl]butan-1-ol
CID 66058091
4-[2,2-bis(chloromethyl)-4-methylpentyl]-3-chloropyridine
CID 79448044
3-(2-fluorophenyl)-2-methyl-2-(2-methylpropylamino)propan-1-ol
CID 114834242
1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-bromobenzene
CID 79448134
1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-iodobenzene
CID 79447299
1-[2,2-bis(chloromethyl)pentyl]-2-chloro-3-fluorobenzene
CID 112654957

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-bis(chloromethyl)-4-methylpentyl]-2-fluorobenzene?
The IUPAC name of 1-[2,2-bis(chloromethyl)-4-methylpentyl]-2-fluorobenzene (CID 79448312) is 1-[2,2-bis(chloromethyl)-4-methylpentyl]-2-fluorobenzene.
What is the SMILES notation for 1-[2,2-bis(chloromethyl)-4-methylpentyl]-2-fluorobenzene?
The canonical SMILES for 1-[2,2-bis(chloromethyl)-4-methylpentyl]-2-fluorobenzene is CC(C)CC(CCl)(CCl)Cc1ccccc1F.
What is the InChIKey of 1-[2,2-bis(chloromethyl)-4-methylpentyl]-2-fluorobenzene?
The InChIKey is KTXSTFBVIVJUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2F/c1-11(2)7-14(9-15,10-16)8-12-5-3-4-6-13(12)17/h3-6,11H,7-10H2,1-2H3.
What are the key properties of 1-[2,2-bis(chloromethyl)-4-methylpentyl]-2-fluorobenzene?
1-[2,2-bis(chloromethyl)-4-methylpentyl]-2-fluorobenzene has a molecular weight of 277.21 g/mol, XLogP of 4.88, 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]-2-fluorobenzene is sourced from PubChem (CID 79448312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).