1-bromo-4-[chloro-(2,2,3,3-tetramethylcyclopropyl)methyl]naphthalene

C18H20BrCl — CID 79594151

IUPAC1-bromo-4-[chloro-(2,2,3,3-tetramethylcyclopropyl)methyl]naphthalene
SMILESCC1(C)C(C(Cl)c2ccc(Br)c3ccccc23)C1(C)C
InChIInChI=1S/C18H20BrCl/c1-17(2)16(18(17,3)4)15(20)13-9-10-14(19)12-8-6-5-7-11(12)13/h5-10,15-16H,1-4H3
InChIKeyWGMKSZFXSFPSDM-UHFFFAOYSA-N
MW351.72 g/mol
LogP6.56
Rot. Bonds2

About 1-bromo-4-[chloro-(2,2,3,3-tetramethylcyclopropyl)methyl]naphthalene

1-bromo-4-[chloro-(2,2,3,3-tetramethylcyclopropyl)methyl]naphthalene (PubChem CID 79594151) has the molecular formula C18H20BrCl and a molecular weight of 351.72 g/mol. Its IUPAC name is 1-bromo-4-[chloro-(2,2,3,3-tetramethylcyclopropyl)methyl]naphthalene.

Molecular Properties

Compound Name1-bromo-4-[chloro-(2,2,3,3-tetramethylcyclopropyl)methyl]naphthalene
PubChem CID79594151
Molecular FormulaC18H20BrCl
Molecular Weight351.72 g/mol
Exact Mass350.04
IUPAC Name1-bromo-4-[chloro-(2,2,3,3-tetramethylcyclopropyl)methyl]naphthalene
SMILESCC1(C)C(C(Cl)c2ccc(Br)c3ccccc23)C1(C)C
InChIInChI=1S/C18H20BrCl/c1-17(2)16(18(17,3)4)15(20)13-9-10-14(19)12-8-6-5-7-11(12)13/h5-10,15-16H,1-4H3
InChIKeyWGMKSZFXSFPSDM-UHFFFAOYSA-N
XLogP6.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.72
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[chloro-(2,2,3,3-tetramethylcyclopropyl)methyl]naphthalene?
The IUPAC name of 1-bromo-4-[chloro-(2,2,3,3-tetramethylcyclopropyl)methyl]naphthalene (CID 79594151) is 1-bromo-4-[chloro-(2,2,3,3-tetramethylcyclopropyl)methyl]naphthalene.
What is the SMILES notation for 1-bromo-4-[chloro-(2,2,3,3-tetramethylcyclopropyl)methyl]naphthalene?
The canonical SMILES for 1-bromo-4-[chloro-(2,2,3,3-tetramethylcyclopropyl)methyl]naphthalene is CC1(C)C(C(Cl)c2ccc(Br)c3ccccc23)C1(C)C.
What is the InChIKey of 1-bromo-4-[chloro-(2,2,3,3-tetramethylcyclopropyl)methyl]naphthalene?
The InChIKey is WGMKSZFXSFPSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrCl/c1-17(2)16(18(17,3)4)15(20)13-9-10-14(19)12-8-6-5-7-11(12)13/h5-10,15-16H,1-4H3.
What are the key properties of 1-bromo-4-[chloro-(2,2,3,3-tetramethylcyclopropyl)methyl]naphthalene?
1-bromo-4-[chloro-(2,2,3,3-tetramethylcyclopropyl)methyl]naphthalene has a molecular weight of 351.72 g/mol, XLogP of 6.56, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[chloro-(2,2,3,3-tetramethylcyclopropyl)methyl]naphthalene is sourced from PubChem (CID 79594151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).