1-[difluoro(trifluoromethoxy)methyl]-2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzene

C21H28F6O — CID 90179533

IUPAC1-[difluoro(trifluoromethoxy)methyl]-2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzene
SMILESCCCCCC1CCC(CCc2ccc(C(F)(F)OC(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C21H28F6O/c1-2-3-4-5-15-6-8-16(9-7-15)10-11-17-12-13-18(19(22)14-17)20(23,24)28-21(25,26)27/h12-16H,2-11H2,1H3
InChIKeyNXFYJMIAOFTITR-UHFFFAOYSA-N
MW410.44 g/mol
LogP7.73
Rot. Bonds9

About 1-[difluoro(trifluoromethoxy)methyl]-2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzene

1-[difluoro(trifluoromethoxy)methyl]-2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzene (PubChem CID 90179533) has the molecular formula C21H28F6O and a molecular weight of 410.44 g/mol. Its IUPAC name is 1-[difluoro(trifluoromethoxy)methyl]-2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzene.

Molecular Properties

Compound Name1-[difluoro(trifluoromethoxy)methyl]-2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzene
PubChem CID90179533
Molecular FormulaC21H28F6O
Molecular Weight410.44 g/mol
Exact Mass410.20
IUPAC Name1-[difluoro(trifluoromethoxy)methyl]-2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzene
SMILESCCCCCC1CCC(CCc2ccc(C(F)(F)OC(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C21H28F6O/c1-2-3-4-5-15-6-8-16(9-7-15)10-11-17-12-13-18(19(22)14-17)20(23,24)28-21(25,26)27/h12-16H,2-11H2,1H3
InChIKeyNXFYJMIAOFTITR-UHFFFAOYSA-N
XLogP7.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.44
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[difluoro(trifluoromethoxy)methyl]-2-fluoro-4-[4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]benzene
CID 90180053
2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
CID 59247420
4-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]-2-fluoro-1-(trifluoromethyl)benzene
CID 22437537
4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-1,2-difluorobenzene
CID 14993441
2-[bromo(difluoro)methyl]-1,3-difluoro-5-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 20653978
2-fluoro-1-[2-[2-[2-fluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]ethoxy]ethyl]-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzene
CID 140976267
2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoyl chloride
CID 18792309
1-[4-(4-pentylcyclohexyl)butyl]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 18965925
4-[difluoro-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]methoxy]-2,6-difluorobenzonitrile
CID 70176548
4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2-fluorobenzonitrile
CID 67894337
2-fluoro-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-(4-hexylcyclohexyl)benzene
CID 22437512
5-[difluoro-[4-[2-(4-nonylcyclohexyl)ethyl]phenyl]methoxy]-1,2,3-trifluorobenzene;5-[difluoro-[4-[2-(4-octylcyclohexyl)ethyl]phenyl]methoxy]-1,2,3-trifluorobenzene;methane
CID 162239496

Frequently Asked Questions

What is the IUPAC name of 1-[difluoro(trifluoromethoxy)methyl]-2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzene?
The IUPAC name of 1-[difluoro(trifluoromethoxy)methyl]-2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzene (CID 90179533) is 1-[difluoro(trifluoromethoxy)methyl]-2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzene.
What is the SMILES notation for 1-[difluoro(trifluoromethoxy)methyl]-2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzene?
The canonical SMILES for 1-[difluoro(trifluoromethoxy)methyl]-2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzene is CCCCCC1CCC(CCc2ccc(C(F)(F)OC(F)(F)F)c(F)c2)CC1.
What is the InChIKey of 1-[difluoro(trifluoromethoxy)methyl]-2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzene?
The InChIKey is NXFYJMIAOFTITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F6O/c1-2-3-4-5-15-6-8-16(9-7-15)10-11-17-12-13-18(19(22)14-17)20(23,24)28-21(25,26)27/h12-16H,2-11H2,1H3.
What are the key properties of 1-[difluoro(trifluoromethoxy)methyl]-2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzene?
1-[difluoro(trifluoromethoxy)methyl]-2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzene has a molecular weight of 410.44 g/mol, XLogP of 7.73, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[difluoro(trifluoromethoxy)methyl]-2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzene is sourced from PubChem (CID 90179533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).