1-[1-chloro-2-(chloromethyl)-5-methylhexan-2-yl]-2-fluorobenzene

C14H19Cl2F — CID 79453500

IUPAC1-[1-chloro-2-(chloromethyl)-5-methylhexan-2-yl]-2-fluorobenzene
SMILESCC(C)CCC(CCl)(CCl)c1ccccc1F
InChIInChI=1S/C14H19Cl2F/c1-11(2)7-8-14(9-15,10-16)12-5-3-4-6-13(12)17/h3-6,11H,7-10H2,1-2H3
InChIKeyLBFUEBYMFBCNDE-UHFFFAOYSA-N
MW277.21 g/mol
LogP4.98
Rot. Bonds6

About 1-[1-chloro-2-(chloromethyl)-5-methylhexan-2-yl]-2-fluorobenzene

1-[1-chloro-2-(chloromethyl)-5-methylhexan-2-yl]-2-fluorobenzene (PubChem CID 79453500) has the molecular formula C14H19Cl2F and a molecular weight of 277.21 g/mol. Its IUPAC name is 1-[1-chloro-2-(chloromethyl)-5-methylhexan-2-yl]-2-fluorobenzene.

Molecular Properties

Compound Name1-[1-chloro-2-(chloromethyl)-5-methylhexan-2-yl]-2-fluorobenzene
PubChem CID79453500
Molecular FormulaC14H19Cl2F
Molecular Weight277.21 g/mol
Exact Mass276.08
IUPAC Name1-[1-chloro-2-(chloromethyl)-5-methylhexan-2-yl]-2-fluorobenzene
SMILESCC(C)CCC(CCl)(CCl)c1ccccc1F
InChIInChI=1S/C14H19Cl2F/c1-11(2)7-8-14(9-15,10-16)12-5-3-4-6-13(12)17/h3-6,11H,7-10H2,1-2H3
InChIKeyLBFUEBYMFBCNDE-UHFFFAOYSA-N
XLogP4.98
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 ≤ 54.98
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

2-(2-fluorophenyl)-2-(3-methylbutyl)propane-1,3-diol
CID 79447347
1-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]-2-fluorobenzene
CID 106734883
2-(aminomethyl)-2-(2-fluorophenyl)-6-methylheptan-1-ol
CID 106507214
2-(3-methylbutyl)-2-(2-methylphenyl)propane-1,3-diol
CID 79449876
ethane;1-fluoro-2-(trifluoromethyl)benzene;2-methylpropane
CID 142299997
1-chloro-2-[1-chloro-2-(chloromethyl)-4-propan-2-yloxybutan-2-yl]benzene
CID 79452898
3-(2-fluorophenyl)-2-methylpentan-3-amine
CID 62501287
1-[2,2-bis(chloromethyl)-4-methylpentyl]-2-fluorobenzene
CID 79448312
1-chloro-2-[1-chloro-2-(chloromethyl)-3-(2-fluorophenyl)propan-2-yl]benzene
CID 79453067
2-(2-fluorophenyl)-2-pentylpropane-1,3-diol
CID 79447348
2-fluoro-2-(2-fluorophenyl)-3-methylbutan-1-amine
CID 112566875
1-chloro-2-[1-chloro-2-(chloromethyl)-5,5-dimethylhexan-2-yl]benzene
CID 79453577

Frequently Asked Questions

What is the IUPAC name of 1-[1-chloro-2-(chloromethyl)-5-methylhexan-2-yl]-2-fluorobenzene?
The IUPAC name of 1-[1-chloro-2-(chloromethyl)-5-methylhexan-2-yl]-2-fluorobenzene (CID 79453500) is 1-[1-chloro-2-(chloromethyl)-5-methylhexan-2-yl]-2-fluorobenzene.
What is the SMILES notation for 1-[1-chloro-2-(chloromethyl)-5-methylhexan-2-yl]-2-fluorobenzene?
The canonical SMILES for 1-[1-chloro-2-(chloromethyl)-5-methylhexan-2-yl]-2-fluorobenzene is CC(C)CCC(CCl)(CCl)c1ccccc1F.
What is the InChIKey of 1-[1-chloro-2-(chloromethyl)-5-methylhexan-2-yl]-2-fluorobenzene?
The InChIKey is LBFUEBYMFBCNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2F/c1-11(2)7-8-14(9-15,10-16)12-5-3-4-6-13(12)17/h3-6,11H,7-10H2,1-2H3.
What are the key properties of 1-[1-chloro-2-(chloromethyl)-5-methylhexan-2-yl]-2-fluorobenzene?
1-[1-chloro-2-(chloromethyl)-5-methylhexan-2-yl]-2-fluorobenzene has a molecular weight of 277.21 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-chloro-2-(chloromethyl)-5-methylhexan-2-yl]-2-fluorobenzene is sourced from PubChem (CID 79453500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).