1-[2-(chloromethyl)-3-methylbutyl]-2-fluorobenzene

C12H16ClF — CID 66036123

IUPAC1-[2-(chloromethyl)-3-methylbutyl]-2-fluorobenzene
SMILESCC(C)C(CCl)Cc1ccccc1F
InChIInChI=1S/C12H16ClF/c1-9(2)11(8-13)7-10-5-3-4-6-12(10)14/h3-6,9,11H,7-8H2,1-2H3
InChIKeyUAFPDEXBTYYQIK-UHFFFAOYSA-N
MW214.71 g/mol
LogP3.88
Rot. Bonds4

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

1-[2-(chloromethyl)-3-methylbutyl]-2-fluorobenzene (PubChem CID 66036123) has the molecular formula C12H16ClF and a molecular weight of 214.71 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-3-methylbutyl]-2-fluorobenzene.

Molecular Properties

Compound Name1-[2-(chloromethyl)-3-methylbutyl]-2-fluorobenzene
PubChem CID66036123
Molecular FormulaC12H16ClF
Molecular Weight214.71 g/mol
Exact Mass214.09
IUPAC Name1-[2-(chloromethyl)-3-methylbutyl]-2-fluorobenzene
SMILESCC(C)C(CCl)Cc1ccccc1F
InChIInChI=1S/C12H16ClF/c1-9(2)11(8-13)7-10-5-3-4-6-12(10)14/h3-6,9,11H,7-8H2,1-2H3
InChIKeyUAFPDEXBTYYQIK-UHFFFAOYSA-N
XLogP3.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.71
LogP ≤ 53.88
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

2-[(2-fluorophenyl)methyl]-3-methylbutan-1-ol
CID 66059618
1-[2-(chloromethyl)-3-methylbutyl]-2-methylbenzene
CID 66036572
2-[(2-fluorophenyl)methyl]-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 62530350
1-[2-(1-chloroethyl)-3-methylbutyl]-2-fluorobenzene
CID 63471115
3-[(2-fluorophenyl)methyl]pentan-2-amine
CID 60999151
1-(2-ethylbutyl)-2-fluorobenzene
CID 139973427
1-[1-chloro-2-(2-fluorophenyl)ethyl]-4-propan-2-ylbenzene
CID 63434643
1-(2-fluorophenyl)-4,5,5-trimethylhexan-2-ol
CID 63834393
1-[2-(bromomethyl)-3,3-dimethylbutyl]-2-fluorobenzene
CID 83143186
3-(2-fluorophenyl)-2-methylpropanethioic S-acid
CID 139753124
1-(3-bromo-2-methylpentyl)-2-fluorobenzene
CID 63561092
1-(1-chloro-3-methylbutan-2-yl)-2-fluorobenzene
CID 79019767

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-3-methylbutyl]-2-fluorobenzene?
The IUPAC name of 1-[2-(chloromethyl)-3-methylbutyl]-2-fluorobenzene (CID 66036123) is 1-[2-(chloromethyl)-3-methylbutyl]-2-fluorobenzene.
What is the SMILES notation for 1-[2-(chloromethyl)-3-methylbutyl]-2-fluorobenzene?
The canonical SMILES for 1-[2-(chloromethyl)-3-methylbutyl]-2-fluorobenzene is CC(C)C(CCl)Cc1ccccc1F.
What is the InChIKey of 1-[2-(chloromethyl)-3-methylbutyl]-2-fluorobenzene?
The InChIKey is UAFPDEXBTYYQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF/c1-9(2)11(8-13)7-10-5-3-4-6-12(10)14/h3-6,9,11H,7-8H2,1-2H3.
What are the key properties of 1-[2-(chloromethyl)-3-methylbutyl]-2-fluorobenzene?
1-[2-(chloromethyl)-3-methylbutyl]-2-fluorobenzene has a molecular weight of 214.71 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-3-methylbutyl]-2-fluorobenzene is sourced from PubChem (CID 66036123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).