2-[2-(3-bromo-4-propoxyphenyl)-2-chloroethyl]bicyclo[2.2.1]heptane

C18H24BrClO — CID 104661909

IUPAC2-[2-(3-bromo-4-propoxyphenyl)-2-chloroethyl]bicyclo[2.2.1]heptane
SMILESCCCOc1ccc(C(Cl)CC2CC3CCC2C3)cc1Br
InChIInChI=1S/C18H24BrClO/c1-2-7-21-18-6-5-14(10-16(18)19)17(20)11-15-9-12-3-4-13(15)8-12/h5-6,10,12-13,15,17H,2-4,7-9,11H2,1H3
InChIKeyJJEDSJXBWGBQSE-UHFFFAOYSA-N
MW371.75 g/mol
LogP6.34
Rot. Bonds6

About 2-[2-(3-bromo-4-propoxyphenyl)-2-chloroethyl]bicyclo[2.2.1]heptane

2-[2-(3-bromo-4-propoxyphenyl)-2-chloroethyl]bicyclo[2.2.1]heptane (PubChem CID 104661909) has the molecular formula C18H24BrClO and a molecular weight of 371.75 g/mol. Its IUPAC name is 2-[2-(3-bromo-4-propoxyphenyl)-2-chloroethyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[2-(3-bromo-4-propoxyphenyl)-2-chloroethyl]bicyclo[2.2.1]heptane
PubChem CID104661909
Molecular FormulaC18H24BrClO
Molecular Weight371.75 g/mol
Exact Mass370.07
IUPAC Name2-[2-(3-bromo-4-propoxyphenyl)-2-chloroethyl]bicyclo[2.2.1]heptane
SMILESCCCOc1ccc(C(Cl)CC2CC3CCC2C3)cc1Br
InChIInChI=1S/C18H24BrClO/c1-2-7-21-18-6-5-14(10-16(18)19)17(20)11-15-9-12-3-4-13(15)8-12/h5-6,10,12-13,15,17H,2-4,7-9,11H2,1H3
InChIKeyJJEDSJXBWGBQSE-UHFFFAOYSA-N
XLogP6.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.75
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-(1-chloro-2-cyclopentylethyl)-1-propoxybenzene
CID 104661944
2-[2-chloro-2-(3-chloro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane
CID 63428698
2-[2-chloro-2-(4-ethoxyphenyl)ethyl]bicyclo[2.2.1]heptane
CID 55199641
2-(2-bicyclo[2.2.1]heptanyl)-1-(3-bromo-4-ethoxyphenyl)-N-methylethanamine
CID 104657552
2-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]bicyclo[2.2.1]heptane
CID 63444504
2-[2-(2-bromo-4,5-dimethoxyphenyl)-2-chloroethyl]bicyclo[2.2.1]heptane
CID 63432659
2-bromo-4-[bromo(cyclopropyl)methyl]-1-propoxybenzene
CID 104662081
N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-bromo-3-chlorophenyl)ethyl]propan-1-amine
CID 105012937
6-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-1,2,3,4-tetrahydronaphthalene
CID 63431178
2-bromo-4-(1-chloro-3,4,4-trimethylpentyl)-1-propoxybenzene
CID 104661921
5-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-3-bromo-2-methylthiophene
CID 102835554
1-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-bromophenyl]butan-2-amine
CID 79562862

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromo-4-propoxyphenyl)-2-chloroethyl]bicyclo[2.2.1]heptane?
The IUPAC name of 2-[2-(3-bromo-4-propoxyphenyl)-2-chloroethyl]bicyclo[2.2.1]heptane (CID 104661909) is 2-[2-(3-bromo-4-propoxyphenyl)-2-chloroethyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[2-(3-bromo-4-propoxyphenyl)-2-chloroethyl]bicyclo[2.2.1]heptane?
The canonical SMILES for 2-[2-(3-bromo-4-propoxyphenyl)-2-chloroethyl]bicyclo[2.2.1]heptane is CCCOc1ccc(C(Cl)CC2CC3CCC2C3)cc1Br.
What is the InChIKey of 2-[2-(3-bromo-4-propoxyphenyl)-2-chloroethyl]bicyclo[2.2.1]heptane?
The InChIKey is JJEDSJXBWGBQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrClO/c1-2-7-21-18-6-5-14(10-16(18)19)17(20)11-15-9-12-3-4-13(15)8-12/h5-6,10,12-13,15,17H,2-4,7-9,11H2,1H3.
What are the key properties of 2-[2-(3-bromo-4-propoxyphenyl)-2-chloroethyl]bicyclo[2.2.1]heptane?
2-[2-(3-bromo-4-propoxyphenyl)-2-chloroethyl]bicyclo[2.2.1]heptane has a molecular weight of 371.75 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromo-4-propoxyphenyl)-2-chloroethyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 104661909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).