1-[[4-[2,2-difluoro-4-(trifluoromethyl)cyclohexyl]cyclohexyl]oxy-difluoromethyl]-4-propylbenzene

C23H29F7O — CID 130355851

IUPAC1-[[4-[2,2-difluoro-4-(trifluoromethyl)cyclohexyl]cyclohexyl]oxy-difluoromethyl]-4-propylbenzene
SMILESCCCc1ccc(C(F)(F)OC2CCC(C3CCC(C(F)(F)F)CC3(F)F)CC2)cc1
InChIInChI=1S/C23H29F7O/c1-2-3-15-4-8-17(9-5-15)23(29,30)31-19-11-6-16(7-12-19)20-13-10-18(22(26,27)28)14-21(20,24)25/h4-5,8-9,16,18-20H,2-3,6-7,10-14H2,1H3
InChIKeyGUBPWKBPHHKAPG-UHFFFAOYSA-N
MW454.47 g/mol
LogP7.88
Rot. Bonds6

About 1-[[4-[2,2-difluoro-4-(trifluoromethyl)cyclohexyl]cyclohexyl]oxy-difluoromethyl]-4-propylbenzene

1-[[4-[2,2-difluoro-4-(trifluoromethyl)cyclohexyl]cyclohexyl]oxy-difluoromethyl]-4-propylbenzene (PubChem CID 130355851) has the molecular formula C23H29F7O and a molecular weight of 454.47 g/mol. Its IUPAC name is 1-[[4-[2,2-difluoro-4-(trifluoromethyl)cyclohexyl]cyclohexyl]oxy-difluoromethyl]-4-propylbenzene.

Molecular Properties

Compound Name1-[[4-[2,2-difluoro-4-(trifluoromethyl)cyclohexyl]cyclohexyl]oxy-difluoromethyl]-4-propylbenzene
PubChem CID130355851
Molecular FormulaC23H29F7O
Molecular Weight454.47 g/mol
Exact Mass454.21
IUPAC Name1-[[4-[2,2-difluoro-4-(trifluoromethyl)cyclohexyl]cyclohexyl]oxy-difluoromethyl]-4-propylbenzene
SMILESCCCc1ccc(C(F)(F)OC2CCC(C3CCC(C(F)(F)F)CC3(F)F)CC2)cc1
InChIInChI=1S/C23H29F7O/c1-2-3-15-4-8-17(9-5-15)23(29,30)31-19-11-6-16(7-12-19)20-13-10-18(22(26,27)28)14-21(20,24)25/h4-5,8-9,16,18-20H,2-3,6-7,10-14H2,1H3
InChIKeyGUBPWKBPHHKAPG-UHFFFAOYSA-N
XLogP7.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.47
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[[4-[2,2-difluoro-4-(trifluoromethyl)cyclohexyl]cyclohexyl]oxy-difluoromethyl]-4-propylbenzene with MolForge

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Related Compounds

1-[(E)-2-[4-(4-ethenyl-2,2-difluorocyclohexyl)cyclohexyl]ethenyl]-4-propylbenzene
CID 130352205
[4-[[4-[difluoro-[4-(2-methylprop-2-enoyloxymethyl)phenyl]methoxy]cyclohexyl]oxy-difluoromethyl]phenyl]methyl 2-methylprop-2-enoate;ethane
CID 123590007
1-[difluoro-[4-(4-methoxycyclohexyl)phenoxy]methyl]-4-propylbenzene
CID 59940202
(4-propylphenyl)-[4-(trifluoromethyl)cyclohexyl]methanamine
CID 105144448
1-[difluoro-(4-nonylphenoxy)methyl]-4-[difluoro-(4-propylphenoxy)methyl]benzene
CID 70176896
1-but-3-enyl-4-[2-[4-[[2,2-difluoro-4-(trifluoromethyl)cyclohexyl]oxy-difluoromethyl]cyclohexyl]ethyl]benzene
CID 130355787
2-(2,2-difluoroethenyl)-5-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]cyclohexyl]cyclohexyl]-2-fluorophenyl]-1,3-difluorobenzene
CID 59330050
1-propyl-4-(trimethoxymethyl)benzene
CID 123623052
1-(1,1,2,2,2-pentafluoroethyl)-4-propylbenzene
CID 71656112
2-[4-[4-[difluoro-(4-propylphenyl)methoxy]phenyl]cyclohexyl]-1,3-dioxane
CID 22011589
1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-(4-propylphenyl)benzene
CID 121354195
2-[difluoro-(4-propylphenyl)methoxy]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene
CID 88552783

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2,2-difluoro-4-(trifluoromethyl)cyclohexyl]cyclohexyl]oxy-difluoromethyl]-4-propylbenzene?
The IUPAC name of 1-[[4-[2,2-difluoro-4-(trifluoromethyl)cyclohexyl]cyclohexyl]oxy-difluoromethyl]-4-propylbenzene (CID 130355851) is 1-[[4-[2,2-difluoro-4-(trifluoromethyl)cyclohexyl]cyclohexyl]oxy-difluoromethyl]-4-propylbenzene.
What is the SMILES notation for 1-[[4-[2,2-difluoro-4-(trifluoromethyl)cyclohexyl]cyclohexyl]oxy-difluoromethyl]-4-propylbenzene?
The canonical SMILES for 1-[[4-[2,2-difluoro-4-(trifluoromethyl)cyclohexyl]cyclohexyl]oxy-difluoromethyl]-4-propylbenzene is CCCc1ccc(C(F)(F)OC2CCC(C3CCC(C(F)(F)F)CC3(F)F)CC2)cc1.
What is the InChIKey of 1-[[4-[2,2-difluoro-4-(trifluoromethyl)cyclohexyl]cyclohexyl]oxy-difluoromethyl]-4-propylbenzene?
The InChIKey is GUBPWKBPHHKAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F7O/c1-2-3-15-4-8-17(9-5-15)23(29,30)31-19-11-6-16(7-12-19)20-13-10-18(22(26,27)28)14-21(20,24)25/h4-5,8-9,16,18-20H,2-3,6-7,10-14H2,1H3.
What are the key properties of 1-[[4-[2,2-difluoro-4-(trifluoromethyl)cyclohexyl]cyclohexyl]oxy-difluoromethyl]-4-propylbenzene?
1-[[4-[2,2-difluoro-4-(trifluoromethyl)cyclohexyl]cyclohexyl]oxy-difluoromethyl]-4-propylbenzene has a molecular weight of 454.47 g/mol, XLogP of 7.88, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2,2-difluoro-4-(trifluoromethyl)cyclohexyl]cyclohexyl]oxy-difluoromethyl]-4-propylbenzene is sourced from PubChem (CID 130355851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).