2-[bromo(difluoro)methyl]-1,3-difluoro-5-[2-(4-pentylcyclohexyl)ethyl]benzene

C20H27BrF4 — CID 20653978

IUPAC2-[bromo(difluoro)methyl]-1,3-difluoro-5-[2-(4-pentylcyclohexyl)ethyl]benzene
SMILESCCCCCC1CCC(CCc2cc(F)c(C(F)(F)Br)c(F)c2)CC1
InChIInChI=1S/C20H27BrF4/c1-2-3-4-5-14-6-8-15(9-7-14)10-11-16-12-17(22)19(18(23)13-16)20(21,24)25/h12-15H,2-11H2,1H3
InChIKeyAIPMGQRHKDRPRB-UHFFFAOYSA-N
MW423.33 g/mol
LogP7.73
Rot. Bonds8

About 2-[bromo(difluoro)methyl]-1,3-difluoro-5-[2-(4-pentylcyclohexyl)ethyl]benzene

2-[bromo(difluoro)methyl]-1,3-difluoro-5-[2-(4-pentylcyclohexyl)ethyl]benzene (PubChem CID 20653978) has the molecular formula C20H27BrF4 and a molecular weight of 423.33 g/mol. Its IUPAC name is 2-[bromo(difluoro)methyl]-1,3-difluoro-5-[2-(4-pentylcyclohexyl)ethyl]benzene.

Molecular Properties

Compound Name2-[bromo(difluoro)methyl]-1,3-difluoro-5-[2-(4-pentylcyclohexyl)ethyl]benzene
PubChem CID20653978
Molecular FormulaC20H27BrF4
Molecular Weight423.33 g/mol
Exact Mass422.12
IUPAC Name2-[bromo(difluoro)methyl]-1,3-difluoro-5-[2-(4-pentylcyclohexyl)ethyl]benzene
SMILESCCCCCC1CCC(CCc2cc(F)c(C(F)(F)Br)c(F)c2)CC1
InChIInChI=1S/C20H27BrF4/c1-2-3-4-5-14-6-8-15(9-7-14)10-11-16-12-17(22)19(18(23)13-16)20(21,24)25/h12-15H,2-11H2,1H3
InChIKeyAIPMGQRHKDRPRB-UHFFFAOYSA-N
XLogP7.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.33
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl]benzene
CID 20654014
1,3-difluoro-5-[2-(4-oct-4-enylcyclohexyl)ethyl]-2-(trifluoromethyl)benzene
CID 54550243
2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
CID 59247420
4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2,6-difluorobenzonitrile
CID 67895957
5-[2-[4-(5-cyclopentylpentyl)cyclohexyl]ethyl]-1,2,3-trifluorobenzene
CID 22446764
2,3-difluoro-5-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]pyridine
CID 23190634
1-[difluoro(trifluoromethoxy)methyl]-2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 90179533
1,3-difluoro-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-2-(trifluoromethyl)benzene
CID 20654364
1-[4-(4-pentylcyclohexyl)butyl]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 18965925
4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-1,2-difluorobenzene
CID 14993441
2-[2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-5,6-difluoro-1H-indene
CID 139967211
2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoyl chloride
CID 18792309

Frequently Asked Questions

What is the IUPAC name of 2-[bromo(difluoro)methyl]-1,3-difluoro-5-[2-(4-pentylcyclohexyl)ethyl]benzene?
The IUPAC name of 2-[bromo(difluoro)methyl]-1,3-difluoro-5-[2-(4-pentylcyclohexyl)ethyl]benzene (CID 20653978) is 2-[bromo(difluoro)methyl]-1,3-difluoro-5-[2-(4-pentylcyclohexyl)ethyl]benzene.
What is the SMILES notation for 2-[bromo(difluoro)methyl]-1,3-difluoro-5-[2-(4-pentylcyclohexyl)ethyl]benzene?
The canonical SMILES for 2-[bromo(difluoro)methyl]-1,3-difluoro-5-[2-(4-pentylcyclohexyl)ethyl]benzene is CCCCCC1CCC(CCc2cc(F)c(C(F)(F)Br)c(F)c2)CC1.
What is the InChIKey of 2-[bromo(difluoro)methyl]-1,3-difluoro-5-[2-(4-pentylcyclohexyl)ethyl]benzene?
The InChIKey is AIPMGQRHKDRPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrF4/c1-2-3-4-5-14-6-8-15(9-7-14)10-11-16-12-17(22)19(18(23)13-16)20(21,24)25/h12-15H,2-11H2,1H3.
What are the key properties of 2-[bromo(difluoro)methyl]-1,3-difluoro-5-[2-(4-pentylcyclohexyl)ethyl]benzene?
2-[bromo(difluoro)methyl]-1,3-difluoro-5-[2-(4-pentylcyclohexyl)ethyl]benzene has a molecular weight of 423.33 g/mol, XLogP of 7.73, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo(difluoro)methyl]-1,3-difluoro-5-[2-(4-pentylcyclohexyl)ethyl]benzene is sourced from PubChem (CID 20653978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).