1-[2,2-bis(chloromethyl)-3-methylbutyl]-4-fluorobenzene

C13H17Cl2F — CID 79447880

IUPAC1-[2,2-bis(chloromethyl)-3-methylbutyl]-4-fluorobenzene
SMILESCC(C)C(CCl)(CCl)Cc1ccc(F)cc1
InChIInChI=1S/C13H17Cl2F/c1-10(2)13(8-14,9-15)7-11-3-5-12(16)6-4-11/h3-6,10H,7-9H2,1-2H3
InChIKeyQMNPAYTVWRYIEU-UHFFFAOYSA-N
MW263.18 g/mol
LogP4.49
Rot. Bonds5

About 1-[2,2-bis(chloromethyl)-3-methylbutyl]-4-fluorobenzene

1-[2,2-bis(chloromethyl)-3-methylbutyl]-4-fluorobenzene (PubChem CID 79447880) has the molecular formula C13H17Cl2F and a molecular weight of 263.18 g/mol. Its IUPAC name is 1-[2,2-bis(chloromethyl)-3-methylbutyl]-4-fluorobenzene.

Molecular Properties

Compound Name1-[2,2-bis(chloromethyl)-3-methylbutyl]-4-fluorobenzene
PubChem CID79447880
Molecular FormulaC13H17Cl2F
Molecular Weight263.18 g/mol
Exact Mass262.07
IUPAC Name1-[2,2-bis(chloromethyl)-3-methylbutyl]-4-fluorobenzene
SMILESCC(C)C(CCl)(CCl)Cc1ccc(F)cc1
InChIInChI=1S/C13H17Cl2F/c1-10(2)13(8-14,9-15)7-11-3-5-12(16)6-4-11/h3-6,10H,7-9H2,1-2H3
InChIKeyQMNPAYTVWRYIEU-UHFFFAOYSA-N
XLogP4.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.18
LogP ≤ 54.49
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-bis(chloromethyl)-3-methylbutyl]benzene
CID 79447601
1-fluoro-4-(2,2,3-trimethylbutyl)benzene
CID 59019242
1-(4-fluorophenyl)-2,3-dimethylbutan-2-ol
CID 58481762
2-[(4-fluorophenyl)methyl]-2,3-dimethylbutanoic acid
CID 83149275
2-[(4-fluorophenyl)methyl]-2,3-dimethylbutan-1-ol
CID 83151720
1-(3-chloro-2-methylpropyl)-4-fluorobenzene
CID 64666750
2,2-dichloro-3-(4-fluorophenyl)propanenitrile
CID 54200981
1-(4-fluorophenyl)-2-methylpropan-2-amine;hydrochloride
CID 22597146
1-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]-4-iodobenzene
CID 79453477
1-(4-fluorophenyl)-2,3,5-trimethylhexan-2-ol
CID 114284823
2-[(3,4-difluorophenyl)methyl]-2-propan-2-ylpropane-1,3-diol
CID 82935794
(2S)-1,1,1-trifluoro-N-[(4-fluorophenyl)methyl]propan-2-amine
CID 118957859

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-bis(chloromethyl)-3-methylbutyl]-4-fluorobenzene?
The IUPAC name of 1-[2,2-bis(chloromethyl)-3-methylbutyl]-4-fluorobenzene (CID 79447880) is 1-[2,2-bis(chloromethyl)-3-methylbutyl]-4-fluorobenzene.
What is the SMILES notation for 1-[2,2-bis(chloromethyl)-3-methylbutyl]-4-fluorobenzene?
The canonical SMILES for 1-[2,2-bis(chloromethyl)-3-methylbutyl]-4-fluorobenzene is CC(C)C(CCl)(CCl)Cc1ccc(F)cc1.
What is the InChIKey of 1-[2,2-bis(chloromethyl)-3-methylbutyl]-4-fluorobenzene?
The InChIKey is QMNPAYTVWRYIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2F/c1-10(2)13(8-14,9-15)7-11-3-5-12(16)6-4-11/h3-6,10H,7-9H2,1-2H3.
What are the key properties of 1-[2,2-bis(chloromethyl)-3-methylbutyl]-4-fluorobenzene?
1-[2,2-bis(chloromethyl)-3-methylbutyl]-4-fluorobenzene has a molecular weight of 263.18 g/mol, XLogP of 4.49, 5 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)-3-methylbutyl]-4-fluorobenzene is sourced from PubChem (CID 79447880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).