1-bromo-3-[(3-chloro-2-methylcyclopentyl)methyl]-2,4-difluorobenzene

C13H14BrClF2 — CID 106273167

IUPAC1-bromo-3-[(3-chloro-2-methylcyclopentyl)methyl]-2,4-difluorobenzene
SMILESCC1C(Cl)CCC1Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C13H14BrClF2/c1-7-8(2-4-11(7)15)6-9-12(16)5-3-10(14)13(9)17/h3,5,7-8,11H,2,4,6H2,1H3
InChIKeyDHUDTDQLMBHLPK-UHFFFAOYSA-N
MW323.61 g/mol
LogP4.92
Rot. Bonds2

About 1-bromo-3-[(3-chloro-2-methylcyclopentyl)methyl]-2,4-difluorobenzene

1-bromo-3-[(3-chloro-2-methylcyclopentyl)methyl]-2,4-difluorobenzene (PubChem CID 106273167) has the molecular formula C13H14BrClF2 and a molecular weight of 323.61 g/mol. Its IUPAC name is 1-bromo-3-[(3-chloro-2-methylcyclopentyl)methyl]-2,4-difluorobenzene.

Molecular Properties

Compound Name1-bromo-3-[(3-chloro-2-methylcyclopentyl)methyl]-2,4-difluorobenzene
PubChem CID106273167
Molecular FormulaC13H14BrClF2
Molecular Weight323.61 g/mol
Exact Mass321.99
IUPAC Name1-bromo-3-[(3-chloro-2-methylcyclopentyl)methyl]-2,4-difluorobenzene
SMILESCC1C(Cl)CCC1Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C13H14BrClF2/c1-7-8(2-4-11(7)15)6-9-12(16)5-3-10(14)13(9)17/h3,5,7-8,11H,2,4,6H2,1H3
InChIKeyDHUDTDQLMBHLPK-UHFFFAOYSA-N
XLogP4.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.61
LogP ≤ 54.92
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-chloro-2-[(3-chloro-2-methylcyclopentyl)methyl]-3-fluorobenzene
CID 64907735
1-bromo-3-[(2-bromo-5-methylcyclohexyl)methyl]-2,4-difluorobenzene
CID 106270446
1-[(3-chloro-2-methylcyclopentyl)methyl]-2,4-difluorobenzene
CID 64908376
1-bromo-3-[(3-chloro-2-methylcyclopentyl)methyl]benzene
CID 64910118
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 106263727
1-bromo-2,4-difluoro-3-[(4-methylcyclohexyl)oxymethyl]benzene
CID 106269828
1-[(3-chloro-2-methylcyclopentyl)methyl]-4-fluoro-2-methylbenzene
CID 114349477
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(2-methylcyclohexyl)methanamine
CID 106263351
3-[(3-bromo-2,6-difluorophenyl)methyl]cyclohexan-1-ol
CID 106273079
1-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylsulfanylpiperidine
CID 114237818
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethylcyclopropanamine
CID 106268507
2-[(3-bromo-2-methylcyclopentyl)methyl]-1-chloro-3-fluorobenzene
CID 64909046

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[(3-chloro-2-methylcyclopentyl)methyl]-2,4-difluorobenzene?
The IUPAC name of 1-bromo-3-[(3-chloro-2-methylcyclopentyl)methyl]-2,4-difluorobenzene (CID 106273167) is 1-bromo-3-[(3-chloro-2-methylcyclopentyl)methyl]-2,4-difluorobenzene.
What is the SMILES notation for 1-bromo-3-[(3-chloro-2-methylcyclopentyl)methyl]-2,4-difluorobenzene?
The canonical SMILES for 1-bromo-3-[(3-chloro-2-methylcyclopentyl)methyl]-2,4-difluorobenzene is CC1C(Cl)CCC1Cc1c(F)ccc(Br)c1F.
What is the InChIKey of 1-bromo-3-[(3-chloro-2-methylcyclopentyl)methyl]-2,4-difluorobenzene?
The InChIKey is DHUDTDQLMBHLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClF2/c1-7-8(2-4-11(7)15)6-9-12(16)5-3-10(14)13(9)17/h3,5,7-8,11H,2,4,6H2,1H3.
What are the key properties of 1-bromo-3-[(3-chloro-2-methylcyclopentyl)methyl]-2,4-difluorobenzene?
1-bromo-3-[(3-chloro-2-methylcyclopentyl)methyl]-2,4-difluorobenzene has a molecular weight of 323.61 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[(3-chloro-2-methylcyclopentyl)methyl]-2,4-difluorobenzene is sourced from PubChem (CID 106273167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).