2-[1-(2-chlorophenyl)-2-iodoethoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane

C18H24ClIO — CID 114774676

IUPAC2-[1-(2-chlorophenyl)-2-iodoethoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane
SMILESCC1(C)C2CCC1(C)C(OC(CI)c1ccccc1Cl)C2
InChIInChI=1S/C18H24ClIO/c1-17(2)12-8-9-18(17,3)16(10-12)21-15(11-20)13-6-4-5-7-14(13)19/h4-7,12,15-16H,8-11H2,1-3H3
InChIKeyMRNNSOPYGACSHX-UHFFFAOYSA-N
MW418.75 g/mol
LogP6.05
Rot. Bonds4

About 2-[1-(2-chlorophenyl)-2-iodoethoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane

2-[1-(2-chlorophenyl)-2-iodoethoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane (PubChem CID 114774676) has the molecular formula C18H24ClIO and a molecular weight of 418.75 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)-2-iodoethoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)-2-iodoethoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane
PubChem CID114774676
Molecular FormulaC18H24ClIO
Molecular Weight418.75 g/mol
Exact Mass418.06
IUPAC Name2-[1-(2-chlorophenyl)-2-iodoethoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane
SMILESCC1(C)C2CCC1(C)C(OC(CI)c1ccccc1Cl)C2
InChIInChI=1S/C18H24ClIO/c1-17(2)12-8-9-18(17,3)16(10-12)21-15(11-20)13-6-4-5-7-14(13)19/h4-7,12,15-16H,8-11H2,1-3H3
InChIKeyMRNNSOPYGACSHX-UHFFFAOYSA-N
XLogP6.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.75
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[2-iodo-1-(2-methylphenyl)ethoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 114774646
1-chloro-2-(1-cyclopentyloxy-2-iodoethyl)benzene
CID 114772493
1-chloro-2-[2-iodo-1-(3-methoxycyclohexyl)oxyethyl]benzene
CID 114774288
1-[1-(4,4-dimethylcyclohexyl)oxy-2-iodoethyl]-2-methoxybenzene
CID 114775179
2-(2-chlorophenyl)-2-(4,4-dimethylcyclohexyl)oxy-N-ethylethanamine
CID 114342165
(1S,2S,4S)-1,7,7-trimethyl-2-[4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phenoxy]bicyclo[2.2.1]heptane
CID 99978546
1-chloro-2-(2-iodo-1-propoxyethyl)benzene
CID 114772032
1-chloro-2-[1-(2-ethoxyethoxy)-2-iodoethyl]benzene
CID 114772636
N-[(2S)-2-(2-chlorophenyl)-2-[[(1S,2S,4S,6S,7S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy]ethyl]propan-2-amine
CID 70356299
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenylbutanoate
CID 15524551
(1S)-2-methoxy-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 59093744
2-but-3-en-2-yloxy-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 70123120

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)-2-iodoethoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane?
The IUPAC name of 2-[1-(2-chlorophenyl)-2-iodoethoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane (CID 114774676) is 2-[1-(2-chlorophenyl)-2-iodoethoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[1-(2-chlorophenyl)-2-iodoethoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane?
The canonical SMILES for 2-[1-(2-chlorophenyl)-2-iodoethoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane is CC1(C)C2CCC1(C)C(OC(CI)c1ccccc1Cl)C2.
What is the InChIKey of 2-[1-(2-chlorophenyl)-2-iodoethoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane?
The InChIKey is MRNNSOPYGACSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClIO/c1-17(2)12-8-9-18(17,3)16(10-12)21-15(11-20)13-6-4-5-7-14(13)19/h4-7,12,15-16H,8-11H2,1-3H3.
What are the key properties of 2-[1-(2-chlorophenyl)-2-iodoethoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane?
2-[1-(2-chlorophenyl)-2-iodoethoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane has a molecular weight of 418.75 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)-2-iodoethoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane is sourced from PubChem (CID 114774676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).