2-[2-chloro-2-(4-ethoxyphenyl)ethyl]bicyclo[2.2.1]heptane

C17H23ClO — CID 55199641

IUPAC2-[2-chloro-2-(4-ethoxyphenyl)ethyl]bicyclo[2.2.1]heptane
SMILESCCOc1ccc(C(Cl)CC2CC3CCC2C3)cc1
InChIInChI=1S/C17H23ClO/c1-2-19-16-7-5-13(6-8-16)17(18)11-15-10-12-3-4-14(15)9-12/h5-8,12,14-15,17H,2-4,9-11H2,1H3
InChIKeyQNILDFRLEZLDRL-UHFFFAOYSA-N
MW278.82 g/mol
LogP5.19
Rot. Bonds5

About 2-[2-chloro-2-(4-ethoxyphenyl)ethyl]bicyclo[2.2.1]heptane

2-[2-chloro-2-(4-ethoxyphenyl)ethyl]bicyclo[2.2.1]heptane (PubChem CID 55199641) has the molecular formula C17H23ClO and a molecular weight of 278.82 g/mol. Its IUPAC name is 2-[2-chloro-2-(4-ethoxyphenyl)ethyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[2-chloro-2-(4-ethoxyphenyl)ethyl]bicyclo[2.2.1]heptane
PubChem CID55199641
Molecular FormulaC17H23ClO
Molecular Weight278.82 g/mol
Exact Mass278.14
IUPAC Name2-[2-chloro-2-(4-ethoxyphenyl)ethyl]bicyclo[2.2.1]heptane
SMILESCCOc1ccc(C(Cl)CC2CC3CCC2C3)cc1
InChIInChI=1S/C17H23ClO/c1-2-19-16-7-5-13(6-8-16)17(18)11-15-10-12-3-4-14(15)9-12/h5-8,12,14-15,17H,2-4,9-11H2,1H3
InChIKeyQNILDFRLEZLDRL-UHFFFAOYSA-N
XLogP5.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.82
LogP ≤ 55.19
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-[2-(3-bromo-4-propoxyphenyl)-2-chloroethyl]bicyclo[2.2.1]heptane
CID 104661909
2-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]bicyclo[2.2.1]heptane
CID 63444504
2-[2-chloro-2-(3-chloro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane
CID 63428698
6-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-1,2,3,4-tetrahydronaphthalene
CID 63431178
2-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-5-ethylthiophene
CID 63430948
2-[2-chloro-2-(2,6-difluoro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane
CID 63427554
2-(2-bicyclo[2.2.1]heptanyl)-1-(3-bromo-4-ethoxyphenyl)-N-methylethanamine
CID 104657552
N-[1-(4-ethoxyphenyl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 51292830
2-[2-chloro-2-(2,4,5-trifluorophenyl)ethyl]bicyclo[2.2.1]heptane
CID 103304047
2-[2-chloro-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]bicyclo[2.2.1]heptane
CID 63447906
2-[2-(2-bromo-4,5-dimethoxyphenyl)-2-chloroethyl]bicyclo[2.2.1]heptane
CID 63432659
2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(difluoromethoxy)phenyl]-N-methylethanamine
CID 105012798

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-2-(4-ethoxyphenyl)ethyl]bicyclo[2.2.1]heptane?
The IUPAC name of 2-[2-chloro-2-(4-ethoxyphenyl)ethyl]bicyclo[2.2.1]heptane (CID 55199641) is 2-[2-chloro-2-(4-ethoxyphenyl)ethyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[2-chloro-2-(4-ethoxyphenyl)ethyl]bicyclo[2.2.1]heptane?
The canonical SMILES for 2-[2-chloro-2-(4-ethoxyphenyl)ethyl]bicyclo[2.2.1]heptane is CCOc1ccc(C(Cl)CC2CC3CCC2C3)cc1.
What is the InChIKey of 2-[2-chloro-2-(4-ethoxyphenyl)ethyl]bicyclo[2.2.1]heptane?
The InChIKey is QNILDFRLEZLDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO/c1-2-19-16-7-5-13(6-8-16)17(18)11-15-10-12-3-4-14(15)9-12/h5-8,12,14-15,17H,2-4,9-11H2,1H3.
What are the key properties of 2-[2-chloro-2-(4-ethoxyphenyl)ethyl]bicyclo[2.2.1]heptane?
2-[2-chloro-2-(4-ethoxyphenyl)ethyl]bicyclo[2.2.1]heptane has a molecular weight of 278.82 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-2-(4-ethoxyphenyl)ethyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 55199641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).