1-bromo-4-[chloro-(1-methylcyclohexyl)methyl]-2,5-difluorobenzene

C14H16BrClF2 — CID 106828571

IUPAC1-bromo-4-[chloro-(1-methylcyclohexyl)methyl]-2,5-difluorobenzene
SMILESCC1(C(Cl)c2cc(F)c(Br)cc2F)CCCCC1
InChIInChI=1S/C14H16BrClF2/c1-14(5-3-2-4-6-14)13(16)9-7-12(18)10(15)8-11(9)17/h7-8,13H,2-6H2,1H3
InChIKeyFAJCBDUUCVGLJL-UHFFFAOYSA-N
MW337.64 g/mol
LogP5.98
Rot. Bonds2

About 1-bromo-4-[chloro-(1-methylcyclohexyl)methyl]-2,5-difluorobenzene

1-bromo-4-[chloro-(1-methylcyclohexyl)methyl]-2,5-difluorobenzene (PubChem CID 106828571) has the molecular formula C14H16BrClF2 and a molecular weight of 337.64 g/mol. Its IUPAC name is 1-bromo-4-[chloro-(1-methylcyclohexyl)methyl]-2,5-difluorobenzene.

Molecular Properties

Compound Name1-bromo-4-[chloro-(1-methylcyclohexyl)methyl]-2,5-difluorobenzene
PubChem CID106828571
Molecular FormulaC14H16BrClF2
Molecular Weight337.64 g/mol
Exact Mass336.01
IUPAC Name1-bromo-4-[chloro-(1-methylcyclohexyl)methyl]-2,5-difluorobenzene
SMILESCC1(C(Cl)c2cc(F)c(Br)cc2F)CCCCC1
InChIInChI=1S/C14H16BrClF2/c1-14(5-3-2-4-6-14)13(16)9-7-12(18)10(15)8-11(9)17/h7-8,13H,2-6H2,1H3
InChIKeyFAJCBDUUCVGLJL-UHFFFAOYSA-N
XLogP5.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.64
LogP ≤ 55.98
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-4-[chloro-(1-methylcyclohexyl)methyl]-2,5-difluorobenzene?
The IUPAC name of 1-bromo-4-[chloro-(1-methylcyclohexyl)methyl]-2,5-difluorobenzene (CID 106828571) is 1-bromo-4-[chloro-(1-methylcyclohexyl)methyl]-2,5-difluorobenzene.
What is the SMILES notation for 1-bromo-4-[chloro-(1-methylcyclohexyl)methyl]-2,5-difluorobenzene?
The canonical SMILES for 1-bromo-4-[chloro-(1-methylcyclohexyl)methyl]-2,5-difluorobenzene is CC1(C(Cl)c2cc(F)c(Br)cc2F)CCCCC1.
What is the InChIKey of 1-bromo-4-[chloro-(1-methylcyclohexyl)methyl]-2,5-difluorobenzene?
The InChIKey is FAJCBDUUCVGLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClF2/c1-14(5-3-2-4-6-14)13(16)9-7-12(18)10(15)8-11(9)17/h7-8,13H,2-6H2,1H3.
What are the key properties of 1-bromo-4-[chloro-(1-methylcyclohexyl)methyl]-2,5-difluorobenzene?
1-bromo-4-[chloro-(1-methylcyclohexyl)methyl]-2,5-difluorobenzene has a molecular weight of 337.64 g/mol, XLogP of 5.98, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[chloro-(1-methylcyclohexyl)methyl]-2,5-difluorobenzene is sourced from PubChem (CID 106828571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).