2-[(3-chlorocyclopentyl)methyl]-4-fluoro-1-methylbenzene

C13H16ClF — CID 105375583

IUPAC2-[(3-chlorocyclopentyl)methyl]-4-fluoro-1-methylbenzene
SMILESCc1ccc(F)cc1CC1CCC(Cl)C1
InChIInChI=1S/C13H16ClF/c1-9-2-5-13(15)8-11(9)6-10-3-4-12(14)7-10/h2,5,8,10,12H,3-4,6-7H2,1H3
InChIKeyGDSFSPWVRNRXNT-UHFFFAOYSA-N
MW226.72 g/mol
LogP4.08
Rot. Bonds2

About 2-[(3-chlorocyclopentyl)methyl]-4-fluoro-1-methylbenzene

2-[(3-chlorocyclopentyl)methyl]-4-fluoro-1-methylbenzene (PubChem CID 105375583) has the molecular formula C13H16ClF and a molecular weight of 226.72 g/mol. Its IUPAC name is 2-[(3-chlorocyclopentyl)methyl]-4-fluoro-1-methylbenzene.

Molecular Properties

Compound Name2-[(3-chlorocyclopentyl)methyl]-4-fluoro-1-methylbenzene
PubChem CID105375583
Molecular FormulaC13H16ClF
Molecular Weight226.72 g/mol
Exact Mass226.09
IUPAC Name2-[(3-chlorocyclopentyl)methyl]-4-fluoro-1-methylbenzene
SMILESCc1ccc(F)cc1CC1CCC(Cl)C1
InChIInChI=1S/C13H16ClF/c1-9-2-5-13(15)8-11(9)6-10-3-4-12(14)7-10/h2,5,8,10,12H,3-4,6-7H2,1H3
InChIKeyGDSFSPWVRNRXNT-UHFFFAOYSA-N
XLogP4.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.72
LogP ≤ 54.08
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

3-[(5-fluoro-2-methylphenyl)methyl]-N-propylcycloheptan-1-amine
CID 105375525
1-bromo-2-[(3-chlorocyclohexyl)methyl]-4-fluorobenzene
CID 64515684
N-ethyl-4-[(5-fluoro-2-methylphenyl)methyl]piperidine-2-carboxamide
CID 106781844
3-[(4-fluoro-2-methylphenyl)methyl]cyclobutan-1-amine
CID 130531868
[2-[(5-fluoro-2-methylphenyl)methyl]cyclohexyl]methanamine
CID 105376265
3-[(2,4-difluorophenyl)methyl]-N-methylcyclopentan-1-amine
CID 64505887
3-[(5-fluoro-2-methylphenyl)methyl]-2-methylcyclopentan-1-amine
CID 105375553
N-[(5-fluoro-2-methylphenyl)methyl]-2-methylcyclopropan-1-amine
CID 115968089
1-cyclohexyl-3-(5-fluoro-2-methylphenyl)propan-2-one
CID 105376845
N-[(5-fluoro-2-methylphenyl)methyl]-3-methylcyclobutan-1-amine
CID 115968236
1-chloro-4-[(3-chlorocyclopentyl)methyl]-2-fluorobenzene
CID 107888265
1-chloro-3-[(5-chloro-2-fluorophenyl)methyl]cycloheptane
CID 103050549

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorocyclopentyl)methyl]-4-fluoro-1-methylbenzene?
The IUPAC name of 2-[(3-chlorocyclopentyl)methyl]-4-fluoro-1-methylbenzene (CID 105375583) is 2-[(3-chlorocyclopentyl)methyl]-4-fluoro-1-methylbenzene.
What is the SMILES notation for 2-[(3-chlorocyclopentyl)methyl]-4-fluoro-1-methylbenzene?
The canonical SMILES for 2-[(3-chlorocyclopentyl)methyl]-4-fluoro-1-methylbenzene is Cc1ccc(F)cc1CC1CCC(Cl)C1.
What is the InChIKey of 2-[(3-chlorocyclopentyl)methyl]-4-fluoro-1-methylbenzene?
The InChIKey is GDSFSPWVRNRXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF/c1-9-2-5-13(15)8-11(9)6-10-3-4-12(14)7-10/h2,5,8,10,12H,3-4,6-7H2,1H3.
What are the key properties of 2-[(3-chlorocyclopentyl)methyl]-4-fluoro-1-methylbenzene?
2-[(3-chlorocyclopentyl)methyl]-4-fluoro-1-methylbenzene has a molecular weight of 226.72 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorocyclopentyl)methyl]-4-fluoro-1-methylbenzene is sourced from PubChem (CID 105375583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).