4-(3-chloro-1-methylcyclopentyl)-2-fluoro-1-(trifluoromethyl)benzene

C13H13ClF4 — CID 107290355

IUPAC4-(3-chloro-1-methylcyclopentyl)-2-fluoro-1-(trifluoromethyl)benzene
SMILESCC1(c2ccc(C(F)(F)F)c(F)c2)CCC(Cl)C1
InChIInChI=1S/C13H13ClF4/c1-12(5-4-9(14)7-12)8-2-3-10(11(15)6-8)13(16,17)18/h2-3,6,9H,4-5,7H2,1H3
InChIKeyVERAVFTUVJYAMD-UHFFFAOYSA-N
MW280.69 g/mol
LogP4.89
Rot. Bonds1

About 4-(3-chloro-1-methylcyclopentyl)-2-fluoro-1-(trifluoromethyl)benzene

4-(3-chloro-1-methylcyclopentyl)-2-fluoro-1-(trifluoromethyl)benzene (PubChem CID 107290355) has the molecular formula C13H13ClF4 and a molecular weight of 280.69 g/mol. Its IUPAC name is 4-(3-chloro-1-methylcyclopentyl)-2-fluoro-1-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-(3-chloro-1-methylcyclopentyl)-2-fluoro-1-(trifluoromethyl)benzene
PubChem CID107290355
Molecular FormulaC13H13ClF4
Molecular Weight280.69 g/mol
Exact Mass280.06
IUPAC Name4-(3-chloro-1-methylcyclopentyl)-2-fluoro-1-(trifluoromethyl)benzene
SMILESCC1(c2ccc(C(F)(F)F)c(F)c2)CCC(Cl)C1
InChIInChI=1S/C13H13ClF4/c1-12(5-4-9(14)7-12)8-2-3-10(11(15)6-8)13(16,17)18/h2-3,6,9H,4-5,7H2,1H3
InChIKeyVERAVFTUVJYAMD-UHFFFAOYSA-N
XLogP4.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.69
LogP ≤ 54.89
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 4-(3-chloro-1-methylcyclopentyl)-2-fluoro-1-(trifluoromethyl)benzene?
The IUPAC name of 4-(3-chloro-1-methylcyclopentyl)-2-fluoro-1-(trifluoromethyl)benzene (CID 107290355) is 4-(3-chloro-1-methylcyclopentyl)-2-fluoro-1-(trifluoromethyl)benzene.
What is the SMILES notation for 4-(3-chloro-1-methylcyclopentyl)-2-fluoro-1-(trifluoromethyl)benzene?
The canonical SMILES for 4-(3-chloro-1-methylcyclopentyl)-2-fluoro-1-(trifluoromethyl)benzene is CC1(c2ccc(C(F)(F)F)c(F)c2)CCC(Cl)C1.
What is the InChIKey of 4-(3-chloro-1-methylcyclopentyl)-2-fluoro-1-(trifluoromethyl)benzene?
The InChIKey is VERAVFTUVJYAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF4/c1-12(5-4-9(14)7-12)8-2-3-10(11(15)6-8)13(16,17)18/h2-3,6,9H,4-5,7H2,1H3.
What are the key properties of 4-(3-chloro-1-methylcyclopentyl)-2-fluoro-1-(trifluoromethyl)benzene?
4-(3-chloro-1-methylcyclopentyl)-2-fluoro-1-(trifluoromethyl)benzene has a molecular weight of 280.69 g/mol, XLogP of 4.89, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-1-methylcyclopentyl)-2-fluoro-1-(trifluoromethyl)benzene is sourced from PubChem (CID 107290355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).