1-[2-(chloromethyl)-3,3-dimethylbutyl]-4-fluoro-2-methylbenzene

C14H20ClF — CID 114349941

IUPAC1-[2-(chloromethyl)-3,3-dimethylbutyl]-4-fluoro-2-methylbenzene
SMILESCc1cc(F)ccc1CC(CCl)C(C)(C)C
InChIInChI=1S/C14H20ClF/c1-10-7-13(16)6-5-11(10)8-12(9-15)14(2,3)4/h5-7,12H,8-9H2,1-4H3
InChIKeyJSQPWTARZYJLAL-UHFFFAOYSA-N
MW242.76 g/mol
LogP4.58
Rot. Bonds3

About 1-[2-(chloromethyl)-3,3-dimethylbutyl]-4-fluoro-2-methylbenzene

1-[2-(chloromethyl)-3,3-dimethylbutyl]-4-fluoro-2-methylbenzene (PubChem CID 114349941) has the molecular formula C14H20ClF and a molecular weight of 242.76 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-3,3-dimethylbutyl]-4-fluoro-2-methylbenzene.

Molecular Properties

Compound Name1-[2-(chloromethyl)-3,3-dimethylbutyl]-4-fluoro-2-methylbenzene
PubChem CID114349941
Molecular FormulaC14H20ClF
Molecular Weight242.76 g/mol
Exact Mass242.12
IUPAC Name1-[2-(chloromethyl)-3,3-dimethylbutyl]-4-fluoro-2-methylbenzene
SMILESCc1cc(F)ccc1CC(CCl)C(C)(C)C
InChIInChI=1S/C14H20ClF/c1-10-7-13(16)6-5-11(10)8-12(9-15)14(2,3)4/h5-7,12H,8-9H2,1-4H3
InChIKeyJSQPWTARZYJLAL-UHFFFAOYSA-N
XLogP4.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.76
LogP ≤ 54.58
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-(chloromethyl)-4-methylpentyl]-4-fluoro-2-methylbenzene
CID 114349869
1-[2-(chloromethyl)-2,3-dimethylbutyl]-4-fluoro-2-methylbenzene
CID 114349945
1-(4-fluoro-2-methylphenyl)propan-2-ol
CID 91636360
1-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-2-methylpropan-2-amine
CID 114349105
[1-(4-fluoro-2-methylphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-yl]hydrazine
CID 105239692
1-(4-fluoro-2-methylphenyl)-2-methylpropan-2-amine
CID 22063499
N-tert-butyl-2-[(2-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutan-1-amine
CID 83138456
3-(4-fluoro-2-methylphenyl)-2,2-dimethylpropanenitrile
CID 114349707
1-[2-(bromomethyl)-3-methylbutyl]-4-fluoro-2-methylbenzene
CID 114349908
N-tert-butyl-3-(4-fluoro-2-methylphenyl)-2-methylpropan-1-amine
CID 64664802
1-(3-bromo-2-methylpropyl)-4-fluoro-2-methylbenzene
CID 64671392
4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-2-methylbutan-2-amine
CID 114349198

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-3,3-dimethylbutyl]-4-fluoro-2-methylbenzene?
The IUPAC name of 1-[2-(chloromethyl)-3,3-dimethylbutyl]-4-fluoro-2-methylbenzene (CID 114349941) is 1-[2-(chloromethyl)-3,3-dimethylbutyl]-4-fluoro-2-methylbenzene.
What is the SMILES notation for 1-[2-(chloromethyl)-3,3-dimethylbutyl]-4-fluoro-2-methylbenzene?
The canonical SMILES for 1-[2-(chloromethyl)-3,3-dimethylbutyl]-4-fluoro-2-methylbenzene is Cc1cc(F)ccc1CC(CCl)C(C)(C)C.
What is the InChIKey of 1-[2-(chloromethyl)-3,3-dimethylbutyl]-4-fluoro-2-methylbenzene?
The InChIKey is JSQPWTARZYJLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClF/c1-10-7-13(16)6-5-11(10)8-12(9-15)14(2,3)4/h5-7,12H,8-9H2,1-4H3.
What are the key properties of 1-[2-(chloromethyl)-3,3-dimethylbutyl]-4-fluoro-2-methylbenzene?
1-[2-(chloromethyl)-3,3-dimethylbutyl]-4-fluoro-2-methylbenzene has a molecular weight of 242.76 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-3,3-dimethylbutyl]-4-fluoro-2-methylbenzene is sourced from PubChem (CID 114349941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).