1-bromo-2-chloro-4-[chloro-(2-methylcyclopentyl)methyl]-5-fluorobenzene

C13H14BrCl2F — CID 107182658

IUPAC1-bromo-2-chloro-4-[chloro-(2-methylcyclopentyl)methyl]-5-fluorobenzene
SMILESCC1CCCC1C(Cl)c1cc(Cl)c(Br)cc1F
InChIInChI=1S/C13H14BrCl2F/c1-7-3-2-4-8(7)13(16)9-5-11(15)10(14)6-12(9)17/h5-8,13H,2-4H2,1H3
InChIKeyHXXYWQBPFIDSOR-UHFFFAOYSA-N
MW340.06 g/mol
LogP5.96
Rot. Bonds2

About 1-bromo-2-chloro-4-[chloro-(2-methylcyclopentyl)methyl]-5-fluorobenzene

1-bromo-2-chloro-4-[chloro-(2-methylcyclopentyl)methyl]-5-fluorobenzene (PubChem CID 107182658) has the molecular formula C13H14BrCl2F and a molecular weight of 340.06 g/mol. Its IUPAC name is 1-bromo-2-chloro-4-[chloro-(2-methylcyclopentyl)methyl]-5-fluorobenzene.

Molecular Properties

Compound Name1-bromo-2-chloro-4-[chloro-(2-methylcyclopentyl)methyl]-5-fluorobenzene
PubChem CID107182658
Molecular FormulaC13H14BrCl2F
Molecular Weight340.06 g/mol
Exact Mass337.96
IUPAC Name1-bromo-2-chloro-4-[chloro-(2-methylcyclopentyl)methyl]-5-fluorobenzene
SMILESCC1CCCC1C(Cl)c1cc(Cl)c(Br)cc1F
InChIInChI=1S/C13H14BrCl2F/c1-7-3-2-4-8(7)13(16)9-5-11(15)10(14)6-12(9)17/h5-8,13H,2-4H2,1H3
InChIKeyHXXYWQBPFIDSOR-UHFFFAOYSA-N
XLogP5.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.06
LogP ≤ 55.96
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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Related Compounds

1-bromo-4-(1-bromo-2-cyclobutylethyl)-2-chloro-5-fluorobenzene
CID 103166063
2-[(4-bromo-5-chloro-2-fluorophenyl)-hydroxymethyl]cyclopentane-1-carboxylic acid
CID 105399251
6-bromo-7-[chloro-(2-methylcyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 107182053
6-[chloro-(2-methylcyclopentyl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 107182090
(4-bromo-5-chloro-2-fluorophenyl)-cycloheptylmethanamine
CID 105398660
1-bromo-4-[bromo-(4-tert-butylcyclohexyl)methyl]-2-chloro-5-fluorobenzene
CID 105400029
2-bicyclo[2.2.1]heptanyl-(4-bromo-5-chloro-2-fluorophenyl)methanamine
CID 105398582
N-[(4-bromo-5-chloro-2-fluorophenyl)-cyclooctylmethyl]ethanamine
CID 105398992
2-bromo-4-[chloro-(2-methylcyclopentyl)methyl]-1-ethoxybenzene
CID 107182624
[(4-bromo-2,5-difluorophenyl)-chloromethyl]cyclooctane
CID 65021044
2-[3-(4-bromo-5-chloro-2-fluorophenyl)-3-chloropropyl]oxolane
CID 105399614
(4-bromo-5-chloro-2-fluorophenyl)-(2,2-dimethylcyclohexyl)methanol
CID 107181881

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-chloro-4-[chloro-(2-methylcyclopentyl)methyl]-5-fluorobenzene?
The IUPAC name of 1-bromo-2-chloro-4-[chloro-(2-methylcyclopentyl)methyl]-5-fluorobenzene (CID 107182658) is 1-bromo-2-chloro-4-[chloro-(2-methylcyclopentyl)methyl]-5-fluorobenzene.
What is the SMILES notation for 1-bromo-2-chloro-4-[chloro-(2-methylcyclopentyl)methyl]-5-fluorobenzene?
The canonical SMILES for 1-bromo-2-chloro-4-[chloro-(2-methylcyclopentyl)methyl]-5-fluorobenzene is CC1CCCC1C(Cl)c1cc(Cl)c(Br)cc1F.
What is the InChIKey of 1-bromo-2-chloro-4-[chloro-(2-methylcyclopentyl)methyl]-5-fluorobenzene?
The InChIKey is HXXYWQBPFIDSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrCl2F/c1-7-3-2-4-8(7)13(16)9-5-11(15)10(14)6-12(9)17/h5-8,13H,2-4H2,1H3.
What are the key properties of 1-bromo-2-chloro-4-[chloro-(2-methylcyclopentyl)methyl]-5-fluorobenzene?
1-bromo-2-chloro-4-[chloro-(2-methylcyclopentyl)methyl]-5-fluorobenzene has a molecular weight of 340.06 g/mol, XLogP of 5.96, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-chloro-4-[chloro-(2-methylcyclopentyl)methyl]-5-fluorobenzene is sourced from PubChem (CID 107182658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).