2-(2-chloro-1-cyclopropylethyl)-1,3,5-trimethylbenzene

C14H19Cl — CID 82080407

IUPAC2-(2-chloro-1-cyclopropylethyl)-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(C(CCl)C2CC2)c(C)c1
InChIInChI=1S/C14H19Cl/c1-9-6-10(2)14(11(3)7-9)13(8-15)12-4-5-12/h6-7,12-13H,4-5,8H2,1-3H3
InChIKeyBCTMFPUSYVSDCL-UHFFFAOYSA-N
MW222.76 g/mol
LogP4.34
Rot. Bonds3

About 2-(2-chloro-1-cyclopropylethyl)-1,3,5-trimethylbenzene

2-(2-chloro-1-cyclopropylethyl)-1,3,5-trimethylbenzene (PubChem CID 82080407) has the molecular formula C14H19Cl and a molecular weight of 222.76 g/mol. Its IUPAC name is 2-(2-chloro-1-cyclopropylethyl)-1,3,5-trimethylbenzene.

Molecular Properties

Compound Name2-(2-chloro-1-cyclopropylethyl)-1,3,5-trimethylbenzene
PubChem CID82080407
Molecular FormulaC14H19Cl
Molecular Weight222.76 g/mol
Exact Mass222.12
IUPAC Name2-(2-chloro-1-cyclopropylethyl)-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(C(CCl)C2CC2)c(C)c1
InChIInChI=1S/C14H19Cl/c1-9-6-10(2)14(11(3)7-9)13(8-15)12-4-5-12/h6-7,12-13H,4-5,8H2,1-3H3
InChIKeyBCTMFPUSYVSDCL-UHFFFAOYSA-N
XLogP4.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.76
LogP ≤ 54.34
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 2-(2-chloro-1-cyclopropylethyl)-1,3,5-trimethylbenzene?
The IUPAC name of 2-(2-chloro-1-cyclopropylethyl)-1,3,5-trimethylbenzene (CID 82080407) is 2-(2-chloro-1-cyclopropylethyl)-1,3,5-trimethylbenzene.
What is the SMILES notation for 2-(2-chloro-1-cyclopropylethyl)-1,3,5-trimethylbenzene?
The canonical SMILES for 2-(2-chloro-1-cyclopropylethyl)-1,3,5-trimethylbenzene is Cc1cc(C)c(C(CCl)C2CC2)c(C)c1.
What is the InChIKey of 2-(2-chloro-1-cyclopropylethyl)-1,3,5-trimethylbenzene?
The InChIKey is BCTMFPUSYVSDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl/c1-9-6-10(2)14(11(3)7-9)13(8-15)12-4-5-12/h6-7,12-13H,4-5,8H2,1-3H3.
What are the key properties of 2-(2-chloro-1-cyclopropylethyl)-1,3,5-trimethylbenzene?
2-(2-chloro-1-cyclopropylethyl)-1,3,5-trimethylbenzene has a molecular weight of 222.76 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-1-cyclopropylethyl)-1,3,5-trimethylbenzene is sourced from PubChem (CID 82080407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).