2-chloro-4-[[1-(chloromethyl)cyclobutyl]methyl]-1-fluorobenzene

C12H13Cl2F — CID 103042016

IUPAC2-chloro-4-[[1-(chloromethyl)cyclobutyl]methyl]-1-fluorobenzene
SMILESFc1ccc(CC2(CCl)CCC2)cc1Cl
InChIInChI=1S/C12H13Cl2F/c13-8-12(4-1-5-12)7-9-2-3-11(15)10(14)6-9/h2-3,6H,1,4-5,7-8H2
InChIKeyKBXYJSFVMFSGME-UHFFFAOYSA-N
MW247.14 g/mol
LogP4.43
Rot. Bonds3

About 2-chloro-4-[[1-(chloromethyl)cyclobutyl]methyl]-1-fluorobenzene

2-chloro-4-[[1-(chloromethyl)cyclobutyl]methyl]-1-fluorobenzene (PubChem CID 103042016) has the molecular formula C12H13Cl2F and a molecular weight of 247.14 g/mol. Its IUPAC name is 2-chloro-4-[[1-(chloromethyl)cyclobutyl]methyl]-1-fluorobenzene.

Molecular Properties

Compound Name2-chloro-4-[[1-(chloromethyl)cyclobutyl]methyl]-1-fluorobenzene
PubChem CID103042016
Molecular FormulaC12H13Cl2F
Molecular Weight247.14 g/mol
Exact Mass246.04
IUPAC Name2-chloro-4-[[1-(chloromethyl)cyclobutyl]methyl]-1-fluorobenzene
SMILESFc1ccc(CC2(CCl)CCC2)cc1Cl
InChIInChI=1S/C12H13Cl2F/c13-8-12(4-1-5-12)7-9-2-3-11(15)10(14)6-9/h2-3,6H,1,4-5,7-8H2
InChIKeyKBXYJSFVMFSGME-UHFFFAOYSA-N
XLogP4.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.14
LogP ≤ 54.43
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-[(3-chloro-4-fluorophenyl)methyl]cyclobutan-1-ol
CID 103039079
3-[(3-chloro-4-fluorophenyl)methyl]-3-(chloromethyl)bicyclo[3.1.0]hexane
CID 103042099
4-[[1-(chloromethyl)cyclopropyl]methyl]-1,2-difluorobenzene
CID 82935489
4-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-2-chloro-1-fluorobenzene
CID 103042014
1,2-dichloro-4-[[1-(chloromethyl)cyclopropyl]methyl]benzene
CID 66033323
4-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)oxane
CID 107893120
4-(bromomethyl)-4-[(3-chloro-4-fluorophenyl)methyl]oxane
CID 103042052
2-bromo-4-[[1-(chloromethyl)cyclopropyl]methyl]-1-fluorobenzene
CID 66033542
4-(chloromethyl)-4-[(3,4-dichlorophenyl)methyl]oxane
CID 66035545
4-chloro-1-[[1-(chloromethyl)cyclopentyl]methyl]-2-fluorobenzene
CID 114861894
[3-[(3-chloro-4-fluorophenyl)methyl]oxetan-3-yl]methanol
CID 116930381
4-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-ol
CID 103038905

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[1-(chloromethyl)cyclobutyl]methyl]-1-fluorobenzene?
The IUPAC name of 2-chloro-4-[[1-(chloromethyl)cyclobutyl]methyl]-1-fluorobenzene (CID 103042016) is 2-chloro-4-[[1-(chloromethyl)cyclobutyl]methyl]-1-fluorobenzene.
What is the SMILES notation for 2-chloro-4-[[1-(chloromethyl)cyclobutyl]methyl]-1-fluorobenzene?
The canonical SMILES for 2-chloro-4-[[1-(chloromethyl)cyclobutyl]methyl]-1-fluorobenzene is Fc1ccc(CC2(CCl)CCC2)cc1Cl.
What is the InChIKey of 2-chloro-4-[[1-(chloromethyl)cyclobutyl]methyl]-1-fluorobenzene?
The InChIKey is KBXYJSFVMFSGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2F/c13-8-12(4-1-5-12)7-9-2-3-11(15)10(14)6-9/h2-3,6H,1,4-5,7-8H2.
What are the key properties of 2-chloro-4-[[1-(chloromethyl)cyclobutyl]methyl]-1-fluorobenzene?
2-chloro-4-[[1-(chloromethyl)cyclobutyl]methyl]-1-fluorobenzene has a molecular weight of 247.14 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[1-(chloromethyl)cyclobutyl]methyl]-1-fluorobenzene is sourced from PubChem (CID 103042016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).