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

C14H20ClF — CID 114349945

IUPAC1-[2-(chloromethyl)-2,3-dimethylbutyl]-4-fluoro-2-methylbenzene
SMILESCc1cc(F)ccc1CC(C)(CCl)C(C)C
InChIInChI=1S/C14H20ClF/c1-10(2)14(4,9-15)8-12-5-6-13(16)7-11(12)3/h5-7,10H,8-9H2,1-4H3
InChIKeyKJFODYIFKNEOMP-UHFFFAOYSA-N
MW242.76 g/mol
LogP4.58
Rot. Bonds4

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

1-[2-(chloromethyl)-2,3-dimethylbutyl]-4-fluoro-2-methylbenzene (PubChem CID 114349945) has the molecular formula C14H20ClF and a molecular weight of 242.76 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-2,3-dimethylbutyl]-4-fluoro-2-methylbenzene.

Molecular Properties

Compound Name1-[2-(chloromethyl)-2,3-dimethylbutyl]-4-fluoro-2-methylbenzene
PubChem CID114349945
Molecular FormulaC14H20ClF
Molecular Weight242.76 g/mol
Exact Mass242.12
IUPAC Name1-[2-(chloromethyl)-2,3-dimethylbutyl]-4-fluoro-2-methylbenzene
SMILESCc1cc(F)ccc1CC(C)(CCl)C(C)C
InChIInChI=1S/C14H20ClF/c1-10(2)14(4,9-15)8-12-5-6-13(16)7-11(12)3/h5-7,10H,8-9H2,1-4H3
InChIKeyKJFODYIFKNEOMP-UHFFFAOYSA-N
XLogP4.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
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

4-chloro-1-[2-(chloromethyl)-2,3-dimethylbutyl]-2-fluorobenzene
CID 114862097
1-(4-fluoro-2-methylphenyl)-2-methylpropan-2-amine
CID 22063499
1-(3-chloro-2-cyclopropyl-2-methylpropyl)-4-fluoro-2-methylbenzene
CID 114349943
2-[(5-fluoro-2-methylphenyl)methyl]-2,3-dimethylbutan-1-ol
CID 105375980
5-(4-fluoro-2-methylphenyl)-4,4-dimethylpentan-2-ol
CID 114349443
1-[2-(chloromethyl)-3,3-dimethylbutyl]-4-fluoro-2-methylbenzene
CID 114349941
1-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-2-methylpropan-2-amine
CID 114349105
4-[(4-fluoro-2-methylphenyl)methyl]-2,6-dimethylheptan-4-ol
CID 114865108
3-(4-fluoro-2-methylphenyl)-2,2-dimethylpropanenitrile
CID 114349707
1-amino-3-(4-fluoro-2-methylphenyl)-2-methylpropan-2-ol
CID 114346991
1-(4-fluoro-2-methylphenyl)propan-2-ol
CID 91636360
3-[(4-fluoro-2-methylphenyl)methyl]pentan-3-amine
CID 114347085

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-2,3-dimethylbutyl]-4-fluoro-2-methylbenzene?
The IUPAC name of 1-[2-(chloromethyl)-2,3-dimethylbutyl]-4-fluoro-2-methylbenzene (CID 114349945) is 1-[2-(chloromethyl)-2,3-dimethylbutyl]-4-fluoro-2-methylbenzene.
What is the SMILES notation for 1-[2-(chloromethyl)-2,3-dimethylbutyl]-4-fluoro-2-methylbenzene?
The canonical SMILES for 1-[2-(chloromethyl)-2,3-dimethylbutyl]-4-fluoro-2-methylbenzene is Cc1cc(F)ccc1CC(C)(CCl)C(C)C.
What is the InChIKey of 1-[2-(chloromethyl)-2,3-dimethylbutyl]-4-fluoro-2-methylbenzene?
The InChIKey is KJFODYIFKNEOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClF/c1-10(2)14(4,9-15)8-12-5-6-13(16)7-11(12)3/h5-7,10H,8-9H2,1-4H3.
What are the key properties of 1-[2-(chloromethyl)-2,3-dimethylbutyl]-4-fluoro-2-methylbenzene?
1-[2-(chloromethyl)-2,3-dimethylbutyl]-4-fluoro-2-methylbenzene has a molecular weight of 242.76 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-2,3-dimethylbutyl]-4-fluoro-2-methylbenzene is sourced from PubChem (CID 114349945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).