2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohex-2-en-1-yl)cyclohexyl]benzene

C31H33F9O — CID 122578154

IUPAC2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohex-2-en-1-yl)cyclohexyl]benzene
SMILESCCCCCC1C=CC(C2CCC(c3cc(F)c(C(F)(F)Oc4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)CC2)CC1
InChIInChI=1S/C31H33F9O/c1-2-3-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)22-14-24(32)29(25(33)15-22)31(39,40)41-23-16-26(34)28(27(35)17-23)30(36,37)38/h6,8,14-21H,2-5,7,9-13H2,1H3
InChIKeyJDZOPFWJJKSVKT-UHFFFAOYSA-N
MW592.59 g/mol
LogP10.83
Rot. Bonds9

About 2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohex-2-en-1-yl)cyclohexyl]benzene

2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohex-2-en-1-yl)cyclohexyl]benzene (PubChem CID 122578154) has the molecular formula C31H33F9O and a molecular weight of 592.59 g/mol. Its IUPAC name is 2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohex-2-en-1-yl)cyclohexyl]benzene.

Molecular Properties

Compound Name2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohex-2-en-1-yl)cyclohexyl]benzene
PubChem CID122578154
Molecular FormulaC31H33F9O
Molecular Weight592.59 g/mol
Exact Mass592.24
IUPAC Name2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohex-2-en-1-yl)cyclohexyl]benzene
SMILESCCCCCC1C=CC(C2CCC(c3cc(F)c(C(F)(F)Oc4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)CC2)CC1
InChIInChI=1S/C31H33F9O/c1-2-3-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)22-14-24(32)29(25(33)15-22)31(39,40)41-23-16-26(34)28(27(35)17-23)30(36,37)38/h6,8,14-21H,2-5,7,9-13H2,1H3
InChIKeyJDZOPFWJJKSVKT-UHFFFAOYSA-N
XLogP10.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.59
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene
CID 89280295
2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 20653816
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-[(E)-2-(4-propylcyclohex-2-en-1-yl)ethenyl]cyclohexyl]benzene
CID 122578160
2-[[4-(difluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 20653958
2-[(4-ethyl-3,5-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene
CID 59328668
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexyl]benzene
CID 59329654
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-[4-(4-pentylcyclohexyl)cyclohexyl]pyrimidine
CID 58383622
2-[[4-(3,5-difluoro-4-propylphenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 59328390
5-[4-(4-cyclopentylcyclohexyl)cyclohexyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 118283125
2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-pentylbenzene
CID 22440512
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-(4-propylcyclohex-3-en-1-yl)cyclohexyl]benzene
CID 122578021
1-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-4-propylcycloheptane
CID 118360369

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohex-2-en-1-yl)cyclohexyl]benzene?
The IUPAC name of 2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohex-2-en-1-yl)cyclohexyl]benzene (CID 122578154) is 2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohex-2-en-1-yl)cyclohexyl]benzene.
What is the SMILES notation for 2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohex-2-en-1-yl)cyclohexyl]benzene?
The canonical SMILES for 2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohex-2-en-1-yl)cyclohexyl]benzene is CCCCCC1C=CC(C2CCC(c3cc(F)c(C(F)(F)Oc4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)CC2)CC1.
What is the InChIKey of 2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohex-2-en-1-yl)cyclohexyl]benzene?
The InChIKey is JDZOPFWJJKSVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F9O/c1-2-3-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)22-14-24(32)29(25(33)15-22)31(39,40)41-23-16-26(34)28(27(35)17-23)30(36,37)38/h6,8,14-21H,2-5,7,9-13H2,1H3.
What are the key properties of 2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohex-2-en-1-yl)cyclohexyl]benzene?
2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohex-2-en-1-yl)cyclohexyl]benzene has a molecular weight of 592.59 g/mol, XLogP of 10.83, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohex-2-en-1-yl)cyclohexyl]benzene is sourced from PubChem (CID 122578154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).