1,3-difluoro-5-[4-(4-pentylcyclohexyl)phenyl]-2-(trifluoromethoxy)benzene

C24H27F5O — CID 175686006

IUPAC1,3-difluoro-5-[4-(4-pentylcyclohexyl)phenyl]-2-(trifluoromethoxy)benzene
SMILESCCCCCC1CCC(c2ccc(-c3cc(F)c(OC(F)(F)F)c(F)c3)cc2)CC1
InChIInChI=1S/C24H27F5O/c1-2-3-4-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)20-14-21(25)23(22(26)15-20)30-24(27,28)29/h10-17H,2-9H2,1H3
InChIKeyVCTMNCSRDMFEOL-UHFFFAOYSA-N
MW426.47 g/mol
LogP8.38
Rot. Bonds7

About 1,3-difluoro-5-[4-(4-pentylcyclohexyl)phenyl]-2-(trifluoromethoxy)benzene

1,3-difluoro-5-[4-(4-pentylcyclohexyl)phenyl]-2-(trifluoromethoxy)benzene (PubChem CID 175686006) has the molecular formula C24H27F5O and a molecular weight of 426.47 g/mol. Its IUPAC name is 1,3-difluoro-5-[4-(4-pentylcyclohexyl)phenyl]-2-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1,3-difluoro-5-[4-(4-pentylcyclohexyl)phenyl]-2-(trifluoromethoxy)benzene
PubChem CID175686006
Molecular FormulaC24H27F5O
Molecular Weight426.47 g/mol
Exact Mass426.20
IUPAC Name1,3-difluoro-5-[4-(4-pentylcyclohexyl)phenyl]-2-(trifluoromethoxy)benzene
SMILESCCCCCC1CCC(c2ccc(-c3cc(F)c(OC(F)(F)F)c(F)c3)cc2)CC1
InChIInChI=1S/C24H27F5O/c1-2-3-4-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)20-14-21(25)23(22(26)15-20)30-24(27,28)29/h10-17H,2-9H2,1H3
InChIKeyVCTMNCSRDMFEOL-UHFFFAOYSA-N
XLogP8.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.47
LogP ≤ 58.38
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

2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385097
2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]-1-(trifluoromethoxy)benzene
CID 19436057
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene;ethane
CID 144714438
5-[difluoro-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 59328444
2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383228
1,2,3-trifluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene
CID 20596680
5-[4-(4-butylcyclohexyl)cyclohexyl]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluorobenzene
CID 122469922
CID 162030737
CID 162030737
5-[4-(4-butylcyclohexyl)phenyl]-1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene;1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[4-(4-pentylcyclohexyl)phenyl]benzene;1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[4-(4-propylcyclohexyl)phenyl]benzene;5-[4-(4-ethylcyclohexyl)phenyl]-1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene
CID 161310838
2-[4-(3,5-difluoro-4-methoxyphenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383610
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[4-(4-pentylcyclohexyl)phenyl]-2-(trifluoromethoxy)benzene?
The IUPAC name of 1,3-difluoro-5-[4-(4-pentylcyclohexyl)phenyl]-2-(trifluoromethoxy)benzene (CID 175686006) is 1,3-difluoro-5-[4-(4-pentylcyclohexyl)phenyl]-2-(trifluoromethoxy)benzene.
What is the SMILES notation for 1,3-difluoro-5-[4-(4-pentylcyclohexyl)phenyl]-2-(trifluoromethoxy)benzene?
The canonical SMILES for 1,3-difluoro-5-[4-(4-pentylcyclohexyl)phenyl]-2-(trifluoromethoxy)benzene is CCCCCC1CCC(c2ccc(-c3cc(F)c(OC(F)(F)F)c(F)c3)cc2)CC1.
What is the InChIKey of 1,3-difluoro-5-[4-(4-pentylcyclohexyl)phenyl]-2-(trifluoromethoxy)benzene?
The InChIKey is VCTMNCSRDMFEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F5O/c1-2-3-4-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)20-14-21(25)23(22(26)15-20)30-24(27,28)29/h10-17H,2-9H2,1H3.
What are the key properties of 1,3-difluoro-5-[4-(4-pentylcyclohexyl)phenyl]-2-(trifluoromethoxy)benzene?
1,3-difluoro-5-[4-(4-pentylcyclohexyl)phenyl]-2-(trifluoromethoxy)benzene has a molecular weight of 426.47 g/mol, XLogP of 8.38, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-[4-(4-pentylcyclohexyl)phenyl]-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 175686006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).