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

C14H17BrClF — CID 102619694

IUPAC2-[(2-bromo-5-methylcyclohexyl)methyl]-1-chloro-4-fluorobenzene
SMILESCC1CCC(Br)C(Cc2cc(F)ccc2Cl)C1
InChIInChI=1S/C14H17BrClF/c1-9-2-4-13(15)10(6-9)7-11-8-12(17)3-5-14(11)16/h3,5,8-10,13H,2,4,6-7H2,1H3
InChIKeyPPSJGPBOXBCFEI-UHFFFAOYSA-N
MW319.65 g/mol
LogP5.22
Rot. Bonds2

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

2-[(2-bromo-5-methylcyclohexyl)methyl]-1-chloro-4-fluorobenzene (PubChem CID 102619694) has the molecular formula C14H17BrClF and a molecular weight of 319.65 g/mol. Its IUPAC name is 2-[(2-bromo-5-methylcyclohexyl)methyl]-1-chloro-4-fluorobenzene.

Molecular Properties

Compound Name2-[(2-bromo-5-methylcyclohexyl)methyl]-1-chloro-4-fluorobenzene
PubChem CID102619694
Molecular FormulaC14H17BrClF
Molecular Weight319.65 g/mol
Exact Mass318.02
IUPAC Name2-[(2-bromo-5-methylcyclohexyl)methyl]-1-chloro-4-fluorobenzene
SMILESCC1CCC(Br)C(Cc2cc(F)ccc2Cl)C1
InChIInChI=1S/C14H17BrClF/c1-9-2-4-13(15)10(6-9)7-11-8-12(17)3-5-14(11)16/h3,5,8-10,13H,2,4,6-7H2,1H3
InChIKeyPPSJGPBOXBCFEI-UHFFFAOYSA-N
XLogP5.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.65
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chloro-5-fluorophenyl)methyl]-4-propylcyclohexan-1-ol
CID 102619664
1-chloro-2-[(2-chlorocyclopentyl)methyl]-4-fluorobenzene
CID 102619676
2-[(2-chloro-5-fluorophenyl)methyl]cyclohexan-1-amine
CID 102616731
2-[(2-bromo-5-tert-butylcyclohexyl)methyl]-1,4-difluorobenzene
CID 63470899
2-[(2-bromo-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 81020954
1-bromo-2-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-4-fluorobenzene
CID 63471295
2-[(2-chloro-5-fluorophenyl)methyl]-4-propan-2-ylcyclohexan-1-amine
CID 102616757
3-[(2-chloro-5-fluorophenyl)methyl]-N-ethyl-2-methylcyclopentan-1-amine
CID 102620493
2-bromo-1-[(2-bromo-5-propylcyclohexyl)methyl]-4-fluorobenzene
CID 63470892
N-[[2-[(2-chloro-5-fluorophenyl)methyl]cyclopentyl]methyl]propan-1-amine
CID 102621837
2-[(2,5-difluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 81020545
1-[2-[(2-chloro-5-fluorophenyl)methyl]cycloheptyl]-N-methylmethanamine
CID 102621851

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-methylcyclohexyl)methyl]-1-chloro-4-fluorobenzene?
The IUPAC name of 2-[(2-bromo-5-methylcyclohexyl)methyl]-1-chloro-4-fluorobenzene (CID 102619694) is 2-[(2-bromo-5-methylcyclohexyl)methyl]-1-chloro-4-fluorobenzene.
What is the SMILES notation for 2-[(2-bromo-5-methylcyclohexyl)methyl]-1-chloro-4-fluorobenzene?
The canonical SMILES for 2-[(2-bromo-5-methylcyclohexyl)methyl]-1-chloro-4-fluorobenzene is CC1CCC(Br)C(Cc2cc(F)ccc2Cl)C1.
What is the InChIKey of 2-[(2-bromo-5-methylcyclohexyl)methyl]-1-chloro-4-fluorobenzene?
The InChIKey is PPSJGPBOXBCFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClF/c1-9-2-4-13(15)10(6-9)7-11-8-12(17)3-5-14(11)16/h3,5,8-10,13H,2,4,6-7H2,1H3.
What are the key properties of 2-[(2-bromo-5-methylcyclohexyl)methyl]-1-chloro-4-fluorobenzene?
2-[(2-bromo-5-methylcyclohexyl)methyl]-1-chloro-4-fluorobenzene has a molecular weight of 319.65 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-methylcyclohexyl)methyl]-1-chloro-4-fluorobenzene is sourced from PubChem (CID 102619694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).