4-[difluoro-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]methoxy]-2,6-difluorobenzonitrile

C25H26F5NO — CID 70176548

IUPAC4-[difluoro-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]methoxy]-2,6-difluorobenzonitrile
SMILESCCCC1CCC(CCc2ccc(C(F)(F)Oc3cc(F)c(C#N)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C25H26F5NO/c1-2-3-16-4-6-17(7-5-16)8-9-18-10-11-21(24(28)12-18)25(29,30)32-19-13-22(26)20(15-31)23(27)14-19/h10-14,16-17H,2-9H2,1H3
InChIKeyUHFSEASECFVMFN-UHFFFAOYSA-N
MW451.48 g/mol
LogP7.64
Rot. Bonds8

About 4-[difluoro-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]methoxy]-2,6-difluorobenzonitrile

4-[difluoro-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]methoxy]-2,6-difluorobenzonitrile (PubChem CID 70176548) has the molecular formula C25H26F5NO and a molecular weight of 451.48 g/mol. Its IUPAC name is 4-[difluoro-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]methoxy]-2,6-difluorobenzonitrile.

Molecular Properties

Compound Name4-[difluoro-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]methoxy]-2,6-difluorobenzonitrile
PubChem CID70176548
Molecular FormulaC25H26F5NO
Molecular Weight451.48 g/mol
Exact Mass451.19
IUPAC Name4-[difluoro-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]methoxy]-2,6-difluorobenzonitrile
SMILESCCCC1CCC(CCc2ccc(C(F)(F)Oc3cc(F)c(C#N)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C25H26F5NO/c1-2-3-16-4-6-17(7-5-16)8-9-18-10-11-21(24(28)12-18)25(29,30)32-19-13-22(26)20(15-31)23(27)14-19/h10-14,16-17H,2-9H2,1H3
InChIKeyUHFSEASECFVMFN-UHFFFAOYSA-N
XLogP7.64
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.48
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-[difluoro-[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]-1,3-difluoro-2-(4-methylphenyl)benzene
CID 20705763
4-[(4-bromo-2-fluorophenyl)-difluoromethoxy]-2,6-difluorobenzonitrile
CID 142292246
4-[[2,6-difluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile
CID 20654222
1-[difluoro(trifluoromethoxy)methyl]-2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 90179533
5-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,2,3-trifluorobenzene
CID 54461993
1-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 118592730
4-[[4-[difluoro-[2-fluoro-4-[5-(hexoxymethyl)thian-2-yl]phenyl]methoxy]-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorobenzonitrile
CID 122500737
4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2,6-difluorobenzonitrile
CID 67895957
1-[difluoro(trifluoromethoxy)methyl]-2-fluoro-4-[4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]benzene
CID 90180053
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[2-(4-propylcyclohexyl)ethyl]-1,3-benzothiazole
CID 146335254
5-[difluoro-(2-fluoro-4-propylphenyl)methoxy]-2-[4-[difluoro(trifluoromethoxy)methyl]-3-fluorophenyl]-1,3-difluorobenzene
CID 90179489
(3,4,5-trifluorophenyl) 2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzoate
CID 22886782

Frequently Asked Questions

What is the IUPAC name of 4-[difluoro-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]methoxy]-2,6-difluorobenzonitrile?
The IUPAC name of 4-[difluoro-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]methoxy]-2,6-difluorobenzonitrile (CID 70176548) is 4-[difluoro-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]methoxy]-2,6-difluorobenzonitrile.
What is the SMILES notation for 4-[difluoro-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]methoxy]-2,6-difluorobenzonitrile?
The canonical SMILES for 4-[difluoro-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]methoxy]-2,6-difluorobenzonitrile is CCCC1CCC(CCc2ccc(C(F)(F)Oc3cc(F)c(C#N)c(F)c3)c(F)c2)CC1.
What is the InChIKey of 4-[difluoro-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]methoxy]-2,6-difluorobenzonitrile?
The InChIKey is UHFSEASECFVMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F5NO/c1-2-3-16-4-6-17(7-5-16)8-9-18-10-11-21(24(28)12-18)25(29,30)32-19-13-22(26)20(15-31)23(27)14-19/h10-14,16-17H,2-9H2,1H3.
What are the key properties of 4-[difluoro-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]methoxy]-2,6-difluorobenzonitrile?
4-[difluoro-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]methoxy]-2,6-difluorobenzonitrile has a molecular weight of 451.48 g/mol, XLogP of 7.64, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[difluoro-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]methoxy]-2,6-difluorobenzonitrile is sourced from PubChem (CID 70176548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).