1-[bromo-[1-(2-methylpropyl)cyclopentyl]methyl]-2,4,5-trifluorobenzene

C16H20BrF3 — CID 103304190

IUPAC1-[bromo-[1-(2-methylpropyl)cyclopentyl]methyl]-2,4,5-trifluorobenzene
SMILESCC(C)CC1(C(Br)c2cc(F)c(F)cc2F)CCCC1
InChIInChI=1S/C16H20BrF3/c1-10(2)9-16(5-3-4-6-16)15(17)11-7-13(19)14(20)8-12(11)18/h7-8,10,15H,3-6,9H2,1-2H3
InChIKeySCGXJPFGRRZZGM-UHFFFAOYSA-N
MW349.23 g/mol
LogP6.15
Rot. Bonds4

About 1-[bromo-[1-(2-methylpropyl)cyclopentyl]methyl]-2,4,5-trifluorobenzene

1-[bromo-[1-(2-methylpropyl)cyclopentyl]methyl]-2,4,5-trifluorobenzene (PubChem CID 103304190) has the molecular formula C16H20BrF3 and a molecular weight of 349.23 g/mol. Its IUPAC name is 1-[bromo-[1-(2-methylpropyl)cyclopentyl]methyl]-2,4,5-trifluorobenzene.

Molecular Properties

Compound Name1-[bromo-[1-(2-methylpropyl)cyclopentyl]methyl]-2,4,5-trifluorobenzene
PubChem CID103304190
Molecular FormulaC16H20BrF3
Molecular Weight349.23 g/mol
Exact Mass348.07
IUPAC Name1-[bromo-[1-(2-methylpropyl)cyclopentyl]methyl]-2,4,5-trifluorobenzene
SMILESCC(C)CC1(C(Br)c2cc(F)c(F)cc2F)CCCC1
InChIInChI=1S/C16H20BrF3/c1-10(2)9-16(5-3-4-6-16)15(17)11-7-13(19)14(20)8-12(11)18/h7-8,10,15H,3-6,9H2,1-2H3
InChIKeySCGXJPFGRRZZGM-UHFFFAOYSA-N
XLogP6.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.23
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[bromo-[1-(2-methylpropyl)cyclopentyl]methyl]-2,4,5-trifluorobenzene?
The IUPAC name of 1-[bromo-[1-(2-methylpropyl)cyclopentyl]methyl]-2,4,5-trifluorobenzene (CID 103304190) is 1-[bromo-[1-(2-methylpropyl)cyclopentyl]methyl]-2,4,5-trifluorobenzene.
What is the SMILES notation for 1-[bromo-[1-(2-methylpropyl)cyclopentyl]methyl]-2,4,5-trifluorobenzene?
The canonical SMILES for 1-[bromo-[1-(2-methylpropyl)cyclopentyl]methyl]-2,4,5-trifluorobenzene is CC(C)CC1(C(Br)c2cc(F)c(F)cc2F)CCCC1.
What is the InChIKey of 1-[bromo-[1-(2-methylpropyl)cyclopentyl]methyl]-2,4,5-trifluorobenzene?
The InChIKey is SCGXJPFGRRZZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrF3/c1-10(2)9-16(5-3-4-6-16)15(17)11-7-13(19)14(20)8-12(11)18/h7-8,10,15H,3-6,9H2,1-2H3.
What are the key properties of 1-[bromo-[1-(2-methylpropyl)cyclopentyl]methyl]-2,4,5-trifluorobenzene?
1-[bromo-[1-(2-methylpropyl)cyclopentyl]methyl]-2,4,5-trifluorobenzene has a molecular weight of 349.23 g/mol, XLogP of 6.15, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-[1-(2-methylpropyl)cyclopentyl]methyl]-2,4,5-trifluorobenzene is sourced from PubChem (CID 103304190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).