3-(bromomethyl)-3-[(5-chloro-2-fluorophenyl)methyl]bicyclo[3.1.0]hexane

C14H15BrClF — CID 103051394

IUPAC3-(bromomethyl)-3-[(5-chloro-2-fluorophenyl)methyl]bicyclo[3.1.0]hexane
SMILESFc1ccc(Cl)cc1CC1(CBr)CC2CC2C1
InChIInChI=1S/C14H15BrClF/c15-8-14(5-9-3-10(9)6-14)7-11-4-12(16)1-2-13(11)17/h1-2,4,9-10H,3,5-8H2
InChIKeyGZGOLNDHQUOLTF-UHFFFAOYSA-N
MW317.63 g/mol
LogP4.83
Rot. Bonds3

About 3-(bromomethyl)-3-[(5-chloro-2-fluorophenyl)methyl]bicyclo[3.1.0]hexane

3-(bromomethyl)-3-[(5-chloro-2-fluorophenyl)methyl]bicyclo[3.1.0]hexane (PubChem CID 103051394) has the molecular formula C14H15BrClF and a molecular weight of 317.63 g/mol. Its IUPAC name is 3-(bromomethyl)-3-[(5-chloro-2-fluorophenyl)methyl]bicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-(bromomethyl)-3-[(5-chloro-2-fluorophenyl)methyl]bicyclo[3.1.0]hexane
PubChem CID103051394
Molecular FormulaC14H15BrClF
Molecular Weight317.63 g/mol
Exact Mass316.00
IUPAC Name3-(bromomethyl)-3-[(5-chloro-2-fluorophenyl)methyl]bicyclo[3.1.0]hexane
SMILESFc1ccc(Cl)cc1CC1(CBr)CC2CC2C1
InChIInChI=1S/C14H15BrClF/c15-8-14(5-9-3-10(9)6-14)7-11-4-12(16)1-2-13(11)17/h1-2,4,9-10H,3,5-8H2
InChIKeyGZGOLNDHQUOLTF-UHFFFAOYSA-N
XLogP4.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.63
LogP ≤ 54.83
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

3-(bromomethyl)-3-[(3,5-difluorophenyl)methyl]bicyclo[3.1.0]hexane
CID 105410994
3-[(3-chloro-4-fluorophenyl)methyl]-3-(chloromethyl)bicyclo[3.1.0]hexane
CID 103042099
1-[(5-chloro-2-fluorophenyl)methyl]-3,5-dimethylcyclohexan-1-amine
CID 103047881
N-[[1-[(5-chloro-2-fluorophenyl)methyl]cyclopropyl]methyl]propan-2-amine
CID 103049761
[3-[(2-chloro-3-fluorophenyl)methyl]-3-bicyclo[3.1.0]hexanyl]methanamine
CID 112654253
4-[(5-chloro-2-fluorophenyl)methyl]-4-fluoropiperidine
CID 103052130
N-[[3-[(2-chloro-5-fluorophenyl)methyl]-3-bicyclo[3.1.0]hexanyl]methyl]cyclopropanamine
CID 102619984
[1-[(5-chloro-2-fluorophenyl)methyl]-4-ethylcyclohexyl]methanamine
CID 103051053
2-[[1-(1-bromoethyl)cyclopropyl]methyl]-4-chloro-1-fluorobenzene
CID 106798672
1-[[1-(bromomethyl)cyclohexyl]methyl]-2,4-dichlorobenzene
CID 66051088
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

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-3-[(5-chloro-2-fluorophenyl)methyl]bicyclo[3.1.0]hexane?
The IUPAC name of 3-(bromomethyl)-3-[(5-chloro-2-fluorophenyl)methyl]bicyclo[3.1.0]hexane (CID 103051394) is 3-(bromomethyl)-3-[(5-chloro-2-fluorophenyl)methyl]bicyclo[3.1.0]hexane.
What is the SMILES notation for 3-(bromomethyl)-3-[(5-chloro-2-fluorophenyl)methyl]bicyclo[3.1.0]hexane?
The canonical SMILES for 3-(bromomethyl)-3-[(5-chloro-2-fluorophenyl)methyl]bicyclo[3.1.0]hexane is Fc1ccc(Cl)cc1CC1(CBr)CC2CC2C1.
What is the InChIKey of 3-(bromomethyl)-3-[(5-chloro-2-fluorophenyl)methyl]bicyclo[3.1.0]hexane?
The InChIKey is GZGOLNDHQUOLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClF/c15-8-14(5-9-3-10(9)6-14)7-11-4-12(16)1-2-13(11)17/h1-2,4,9-10H,3,5-8H2.
What are the key properties of 3-(bromomethyl)-3-[(5-chloro-2-fluorophenyl)methyl]bicyclo[3.1.0]hexane?
3-(bromomethyl)-3-[(5-chloro-2-fluorophenyl)methyl]bicyclo[3.1.0]hexane has a molecular weight of 317.63 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-3-[(5-chloro-2-fluorophenyl)methyl]bicyclo[3.1.0]hexane is sourced from PubChem (CID 103051394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).