3-[(3-chloro-4-fluorophenyl)methyl]-3-(chloromethyl)bicyclo[3.1.0]hexane

C14H15Cl2F — CID 103042099

IUPAC3-[(3-chloro-4-fluorophenyl)methyl]-3-(chloromethyl)bicyclo[3.1.0]hexane
SMILESFc1ccc(CC2(CCl)CC3CC3C2)cc1Cl
InChIInChI=1S/C14H15Cl2F/c15-8-14(6-10-4-11(10)7-14)5-9-1-2-13(17)12(16)3-9/h1-3,10-11H,4-8H2
InChIKeyOOURONAXRBPWCE-UHFFFAOYSA-N
MW273.18 g/mol
LogP4.68
Rot. Bonds3

About 3-[(3-chloro-4-fluorophenyl)methyl]-3-(chloromethyl)bicyclo[3.1.0]hexane

3-[(3-chloro-4-fluorophenyl)methyl]-3-(chloromethyl)bicyclo[3.1.0]hexane (PubChem CID 103042099) has the molecular formula C14H15Cl2F and a molecular weight of 273.18 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluorophenyl)methyl]-3-(chloromethyl)bicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-[(3-chloro-4-fluorophenyl)methyl]-3-(chloromethyl)bicyclo[3.1.0]hexane
PubChem CID103042099
Molecular FormulaC14H15Cl2F
Molecular Weight273.18 g/mol
Exact Mass272.05
IUPAC Name3-[(3-chloro-4-fluorophenyl)methyl]-3-(chloromethyl)bicyclo[3.1.0]hexane
SMILESFc1ccc(CC2(CCl)CC3CC3C2)cc1Cl
InChIInChI=1S/C14H15Cl2F/c15-8-14(6-10-4-11(10)7-14)5-9-1-2-13(17)12(16)3-9/h1-3,10-11H,4-8H2
InChIKeyOOURONAXRBPWCE-UHFFFAOYSA-N
XLogP4.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.18
LogP ≤ 54.68
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-chloro-4-[[1-(chloromethyl)cyclobutyl]methyl]-1-fluorobenzene
CID 103042016
1-[3-[(4-chloro-3-fluorophenyl)methyl]-3-bicyclo[3.1.0]hexanyl]-N-methylmethanamine
CID 114013906
N-[[3-[(4-chloro-3-fluorophenyl)methyl]-3-bicyclo[3.1.0]hexanyl]methyl]cyclopropanamine
CID 107897555
4-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-2-chloro-1-fluorobenzene
CID 103042014
4-(bromomethyl)-4-[(3-chloro-4-fluorophenyl)methyl]oxane
CID 103042052
4-[[1-(chloromethyl)cyclopropyl]methyl]-1,2-difluorobenzene
CID 82935489
1-[(3-chloro-4-fluorophenyl)methyl]cyclobutan-1-ol
CID 103039079
3-(bromomethyl)-3-[(5-chloro-2-fluorophenyl)methyl]bicyclo[3.1.0]hexane
CID 103051394
[3-[(3-chloro-4-fluorophenyl)methyl]oxetan-3-yl]methanol
CID 116930381
4-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)oxane
CID 107893120
1,2-dichloro-4-[[1-(chloromethyl)cyclopropyl]methyl]benzene
CID 66033323
1-[(3-chloro-4-fluorophenyl)methyl]-3-ethylcyclopentan-1-ol
CID 103039036

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-fluorophenyl)methyl]-3-(chloromethyl)bicyclo[3.1.0]hexane?
The IUPAC name of 3-[(3-chloro-4-fluorophenyl)methyl]-3-(chloromethyl)bicyclo[3.1.0]hexane (CID 103042099) is 3-[(3-chloro-4-fluorophenyl)methyl]-3-(chloromethyl)bicyclo[3.1.0]hexane.
What is the SMILES notation for 3-[(3-chloro-4-fluorophenyl)methyl]-3-(chloromethyl)bicyclo[3.1.0]hexane?
The canonical SMILES for 3-[(3-chloro-4-fluorophenyl)methyl]-3-(chloromethyl)bicyclo[3.1.0]hexane is Fc1ccc(CC2(CCl)CC3CC3C2)cc1Cl.
What is the InChIKey of 3-[(3-chloro-4-fluorophenyl)methyl]-3-(chloromethyl)bicyclo[3.1.0]hexane?
The InChIKey is OOURONAXRBPWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2F/c15-8-14(6-10-4-11(10)7-14)5-9-1-2-13(17)12(16)3-9/h1-3,10-11H,4-8H2.
What are the key properties of 3-[(3-chloro-4-fluorophenyl)methyl]-3-(chloromethyl)bicyclo[3.1.0]hexane?
3-[(3-chloro-4-fluorophenyl)methyl]-3-(chloromethyl)bicyclo[3.1.0]hexane has a molecular weight of 273.18 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-fluorophenyl)methyl]-3-(chloromethyl)bicyclo[3.1.0]hexane is sourced from PubChem (CID 103042099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).