1-[chloro-(2-methylcyclopentyl)methyl]-4-(2-methylbutan-2-yl)benzene

C18H27Cl — CID 107182463

IUPAC1-[chloro-(2-methylcyclopentyl)methyl]-4-(2-methylbutan-2-yl)benzene
SMILESCCC(C)(C)c1ccc(C(Cl)C2CCCC2C)cc1
InChIInChI=1S/C18H27Cl/c1-5-18(3,4)15-11-9-14(10-12-15)17(19)16-8-6-7-13(16)2/h9-13,16-17H,5-8H2,1-4H3
InChIKeyQFYPOHYNKMNUQF-UHFFFAOYSA-N
MW278.87 g/mol
LogP6.09
Rot. Bonds4

About 1-[chloro-(2-methylcyclopentyl)methyl]-4-(2-methylbutan-2-yl)benzene

1-[chloro-(2-methylcyclopentyl)methyl]-4-(2-methylbutan-2-yl)benzene (PubChem CID 107182463) has the molecular formula C18H27Cl and a molecular weight of 278.87 g/mol. Its IUPAC name is 1-[chloro-(2-methylcyclopentyl)methyl]-4-(2-methylbutan-2-yl)benzene.

Molecular Properties

Compound Name1-[chloro-(2-methylcyclopentyl)methyl]-4-(2-methylbutan-2-yl)benzene
PubChem CID107182463
Molecular FormulaC18H27Cl
Molecular Weight278.87 g/mol
Exact Mass278.18
IUPAC Name1-[chloro-(2-methylcyclopentyl)methyl]-4-(2-methylbutan-2-yl)benzene
SMILESCCC(C)(C)c1ccc(C(Cl)C2CCCC2C)cc1
InChIInChI=1S/C18H27Cl/c1-5-18(3,4)15-11-9-14(10-12-15)17(19)16-8-6-7-13(16)2/h9-13,16-17H,5-8H2,1-4H3
InChIKeyQFYPOHYNKMNUQF-UHFFFAOYSA-N
XLogP6.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.87
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-4-[chloro-(2-methylcyclopentyl)methyl]benzene
CID 107182438
1-[bromo(cyclobutyl)methyl]-4-(2-methylbutan-2-yl)benzene
CID 66257463
1-(1-chloroethyl)-4-(2-methylbutan-2-yl)benzene
CID 66259205
1-(1-chloro-2-cyclopropylpropyl)-4-(2-methylbutan-2-yl)benzene
CID 83149462
1-[(1S)-1-iodoethyl]-4-(2-methylbutan-2-yl)benzene
CID 118596148
2-bromo-4-[chloro-(2-methylcyclopentyl)methyl]-1-ethoxybenzene
CID 107182624
1-(1-chlorohexyl)-4-(2-methylbutan-2-yl)benzene
CID 66258041
[4-(2-methylbutan-2-yl)phenyl]-(2-methyloxolan-3-yl)methanol
CID 79762806
1-[chloro-(4-ethylphenyl)methyl]-4-(2-methylbutan-2-yl)benzene
CID 66259588
2-[chloro-(2-methylcyclopentyl)methyl]-6-methoxynaphthalene
CID 107182339
1-(1-bromo-3-cyclohexylpropyl)-4-(2-methylbutan-2-yl)benzene
CID 66258438
2,2-dimethyl-1-[4-(2-methylbutan-2-yl)phenyl]propan-1-amine
CID 66259173

Frequently Asked Questions

What is the IUPAC name of 1-[chloro-(2-methylcyclopentyl)methyl]-4-(2-methylbutan-2-yl)benzene?
The IUPAC name of 1-[chloro-(2-methylcyclopentyl)methyl]-4-(2-methylbutan-2-yl)benzene (CID 107182463) is 1-[chloro-(2-methylcyclopentyl)methyl]-4-(2-methylbutan-2-yl)benzene.
What is the SMILES notation for 1-[chloro-(2-methylcyclopentyl)methyl]-4-(2-methylbutan-2-yl)benzene?
The canonical SMILES for 1-[chloro-(2-methylcyclopentyl)methyl]-4-(2-methylbutan-2-yl)benzene is CCC(C)(C)c1ccc(C(Cl)C2CCCC2C)cc1.
What is the InChIKey of 1-[chloro-(2-methylcyclopentyl)methyl]-4-(2-methylbutan-2-yl)benzene?
The InChIKey is QFYPOHYNKMNUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27Cl/c1-5-18(3,4)15-11-9-14(10-12-15)17(19)16-8-6-7-13(16)2/h9-13,16-17H,5-8H2,1-4H3.
What are the key properties of 1-[chloro-(2-methylcyclopentyl)methyl]-4-(2-methylbutan-2-yl)benzene?
1-[chloro-(2-methylcyclopentyl)methyl]-4-(2-methylbutan-2-yl)benzene has a molecular weight of 278.87 g/mol, XLogP of 6.09, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro-(2-methylcyclopentyl)methyl]-4-(2-methylbutan-2-yl)benzene is sourced from PubChem (CID 107182463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).