1-[[1-(1-chloroethyl)cyclopropyl]methyl]-4-methylbenzene

C13H17Cl — CID 106798408

IUPAC1-[[1-(1-chloroethyl)cyclopropyl]methyl]-4-methylbenzene
SMILESCc1ccc(CC2(C(C)Cl)CC2)cc1
InChIInChI=1S/C13H17Cl/c1-10-3-5-12(6-4-10)9-13(7-8-13)11(2)14/h3-6,11H,7-9H2,1-2H3
InChIKeyGFFJKVQNHHVNPX-UHFFFAOYSA-N
MW208.73 g/mol
LogP3.95
Rot. Bonds3

About 1-[[1-(1-chloroethyl)cyclopropyl]methyl]-4-methylbenzene

1-[[1-(1-chloroethyl)cyclopropyl]methyl]-4-methylbenzene (PubChem CID 106798408) has the molecular formula C13H17Cl and a molecular weight of 208.73 g/mol. Its IUPAC name is 1-[[1-(1-chloroethyl)cyclopropyl]methyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[[1-(1-chloroethyl)cyclopropyl]methyl]-4-methylbenzene
PubChem CID106798408
Molecular FormulaC13H17Cl
Molecular Weight208.73 g/mol
Exact Mass208.10
IUPAC Name1-[[1-(1-chloroethyl)cyclopropyl]methyl]-4-methylbenzene
SMILESCc1ccc(CC2(C(C)Cl)CC2)cc1
InChIInChI=1S/C13H17Cl/c1-10-3-5-12(6-4-10)9-13(7-8-13)11(2)14/h3-6,11H,7-9H2,1-2H3
InChIKeyGFFJKVQNHHVNPX-UHFFFAOYSA-N
XLogP3.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.73
LogP ≤ 53.95
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-[[1-(1-chloroethyl)cyclopropyl]methyl]-4-methylbenzene?
The IUPAC name of 1-[[1-(1-chloroethyl)cyclopropyl]methyl]-4-methylbenzene (CID 106798408) is 1-[[1-(1-chloroethyl)cyclopropyl]methyl]-4-methylbenzene.
What is the SMILES notation for 1-[[1-(1-chloroethyl)cyclopropyl]methyl]-4-methylbenzene?
The canonical SMILES for 1-[[1-(1-chloroethyl)cyclopropyl]methyl]-4-methylbenzene is Cc1ccc(CC2(C(C)Cl)CC2)cc1.
What is the InChIKey of 1-[[1-(1-chloroethyl)cyclopropyl]methyl]-4-methylbenzene?
The InChIKey is GFFJKVQNHHVNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl/c1-10-3-5-12(6-4-10)9-13(7-8-13)11(2)14/h3-6,11H,7-9H2,1-2H3.
What are the key properties of 1-[[1-(1-chloroethyl)cyclopropyl]methyl]-4-methylbenzene?
1-[[1-(1-chloroethyl)cyclopropyl]methyl]-4-methylbenzene has a molecular weight of 208.73 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(1-chloroethyl)cyclopropyl]methyl]-4-methylbenzene is sourced from PubChem (CID 106798408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).