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

C28H41BrF4 — CID 20654014

IUPAC2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl]benzene
SMILESCCCCCC1CCC(C2CCC(CCCCc3cc(F)c(C(F)(F)Br)c(F)c3)CC2)CC1
InChIInChI=1S/C28H41BrF4/c1-2-3-4-7-20-10-14-23(15-11-20)24-16-12-21(13-17-24)8-5-6-9-22-18-25(30)27(26(31)19-22)28(29,32)33/h18-21,23-24H,2-17H2,1H3
InChIKeySMAKHCZKLFIRKR-UHFFFAOYSA-N
MW533.53 g/mol
LogP10.31
Rot. Bonds11

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

2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl]benzene (PubChem CID 20654014) has the molecular formula C28H41BrF4 and a molecular weight of 533.53 g/mol. Its IUPAC name is 2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl]benzene.

Molecular Properties

Compound Name2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl]benzene
PubChem CID20654014
Molecular FormulaC28H41BrF4
Molecular Weight533.53 g/mol
Exact Mass532.23
IUPAC Name2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl]benzene
SMILESCCCCCC1CCC(C2CCC(CCCCc3cc(F)c(C(F)(F)Br)c(F)c3)CC2)CC1
InChIInChI=1S/C28H41BrF4/c1-2-3-4-7-20-10-14-23(15-11-20)24-16-12-21(13-17-24)8-5-6-9-22-18-25(30)27(26(31)19-22)28(29,32)33/h18-21,23-24H,2-17H2,1H3
InChIKeySMAKHCZKLFIRKR-UHFFFAOYSA-N
XLogP10.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.53
LogP ≤ 510.31
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-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 20653978
2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]butyl]benzene
CID 20654091
4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2,6-difluorobenzonitrile
CID 67895957
2-[chloro(difluoro)methyl]-5-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]butyl]-1,3-difluorobenzene
CID 20654101
2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]benzene
CID 20654003
2,3-difluoro-5-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]pyridine
CID 23190634
4-[4-[4-(3,4-difluorophenyl)butyl]cyclohexyl]-1-pentylsilinane
CID 54734202
1,3-difluoro-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-2-(trifluoromethyl)benzene
CID 20654364
4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-1,2-difluorobenzene
CID 14993441
1,3-difluoro-5-[2-[4-[4-[(E)-hept-4-enyl]cyclohexyl]cyclohexyl]ethyl]-2-(trifluoromethyl)benzene
CID 67589693
2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]-1-methylbenzene
CID 18647719
4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2-fluorobenzonitrile
CID 67894337

Frequently Asked Questions

What is the IUPAC name of 2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl]benzene?
The IUPAC name of 2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl]benzene (CID 20654014) is 2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl]benzene.
What is the SMILES notation for 2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl]benzene?
The canonical SMILES for 2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl]benzene is CCCCCC1CCC(C2CCC(CCCCc3cc(F)c(C(F)(F)Br)c(F)c3)CC2)CC1.
What is the InChIKey of 2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl]benzene?
The InChIKey is SMAKHCZKLFIRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41BrF4/c1-2-3-4-7-20-10-14-23(15-11-20)24-16-12-21(13-17-24)8-5-6-9-22-18-25(30)27(26(31)19-22)28(29,32)33/h18-21,23-24H,2-17H2,1H3.
What are the key properties of 2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl]benzene?
2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl]benzene has a molecular weight of 533.53 g/mol, XLogP of 10.31, 11 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-[4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl]benzene is sourced from PubChem (CID 20654014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).