2-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)propyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene

C30H29F7O — CID 59048966

IUPAC2-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)propyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene
SMILESCCCC1CCC(c2ccc(-c3cc(F)c(CCC(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)cc2)CC1
InChIInChI=1S/C30H29F7O/c1-2-3-18-4-6-19(7-5-18)20-8-10-21(11-9-20)22-14-25(31)24(26(32)15-22)12-13-30(36,37)38-23-16-27(33)29(35)28(34)17-23/h8-11,14-19H,2-7,12-13H2,1H3
InChIKeyFZZFBXIYKHKGQZ-UHFFFAOYSA-N
MW538.55 g/mol
LogP9.73
Rot. Bonds9

About 2-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)propyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene

2-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)propyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene (PubChem CID 59048966) has the molecular formula C30H29F7O and a molecular weight of 538.55 g/mol. Its IUPAC name is 2-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)propyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene.

Molecular Properties

Compound Name2-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)propyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene
PubChem CID59048966
Molecular FormulaC30H29F7O
Molecular Weight538.55 g/mol
Exact Mass538.21
IUPAC Name2-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)propyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene
SMILESCCCC1CCC(c2ccc(-c3cc(F)c(CCC(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)cc2)CC1
InChIInChI=1S/C30H29F7O/c1-2-3-18-4-6-19(7-5-18)20-8-10-21(11-9-20)22-14-25(31)24(26(32)15-22)12-13-30(36,37)38-23-16-27(33)29(35)28(34)17-23/h8-11,14-19H,2-7,12-13H2,1H3
InChIKeyFZZFBXIYKHKGQZ-UHFFFAOYSA-N
XLogP9.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.55
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

5-[1,1-difluoro-3-[2-fluoro-4-(4-propylcyclohexyl)phenyl]propoxy]-1,2,3-trifluorobenzene
CID 59048983
5-[4-[1,1-difluoro-3-[4-(4-propylcyclohexyl)phenyl]propoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 59048845
5-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-1,2,3-trifluorobenzene
CID 70176343
2-[3-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenoxy]-3,3-difluoropropyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene
CID 59246809
1-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-4-propylcycloheptane
CID 118360369
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene;ethane
CID 144714438
1-butyl-4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]cycloheptane
CID 118360348
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-[4-(methoxymethyl)cyclohexyl]phenyl]benzene
CID 134222832
4-[3,3-difluoro-3-[4-(4-propylcyclohexyl)phenoxy]propyl]-1-ethoxy-2,3-difluoro-5-methylbenzene
CID 59592366
1,2,3-trifluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene
CID 20596680
2-propyl-6-[4-(3,4,5-trifluorophenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384631
1-[3,3-difluoro-3-[3-fluoro-4-(trifluoromethoxy)phenoxy]propyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 118858844

Frequently Asked Questions

What is the IUPAC name of 2-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)propyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene?
The IUPAC name of 2-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)propyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene (CID 59048966) is 2-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)propyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene.
What is the SMILES notation for 2-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)propyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene?
The canonical SMILES for 2-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)propyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene is CCCC1CCC(c2ccc(-c3cc(F)c(CCC(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)cc2)CC1.
What is the InChIKey of 2-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)propyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene?
The InChIKey is FZZFBXIYKHKGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F7O/c1-2-3-18-4-6-19(7-5-18)20-8-10-21(11-9-20)22-14-25(31)24(26(32)15-22)12-13-30(36,37)38-23-16-27(33)29(35)28(34)17-23/h8-11,14-19H,2-7,12-13H2,1H3.
What are the key properties of 2-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)propyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene?
2-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)propyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene has a molecular weight of 538.55 g/mol, XLogP of 9.73, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)propyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene is sourced from PubChem (CID 59048966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).