4-[difluoro-[4-[4-[(E)-pent-2-enyl]cyclohexyl]phenyl]methoxy]-2,6-difluorobenzonitrile

C25H25F4NO — CID 70176379

IUPAC4-[difluoro-[4-[4-[(E)-pent-2-enyl]cyclohexyl]phenyl]methoxy]-2,6-difluorobenzonitrile
SMILESCC/C=C/CC1CCC(c2ccc(C(F)(F)Oc3cc(F)c(C#N)c(F)c3)cc2)CC1
InChIInChI=1S/C25H25F4NO/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-12-20(13-11-19)25(28,29)31-21-14-23(26)22(16-30)24(27)15-21/h3-4,10-15,17-18H,2,5-9H2,1H3/b4-3+
InChIKeyPBDVGUOQXIAPAQ-ONEGZZNKSA-N
MW431.47 g/mol
LogP7.59
Rot. Bonds7

About 4-[difluoro-[4-[4-[(E)-pent-2-enyl]cyclohexyl]phenyl]methoxy]-2,6-difluorobenzonitrile

4-[difluoro-[4-[4-[(E)-pent-2-enyl]cyclohexyl]phenyl]methoxy]-2,6-difluorobenzonitrile (PubChem CID 70176379) has the molecular formula C25H25F4NO and a molecular weight of 431.47 g/mol. Its IUPAC name is 4-[difluoro-[4-[4-[(E)-pent-2-enyl]cyclohexyl]phenyl]methoxy]-2,6-difluorobenzonitrile.

Molecular Properties

Compound Name4-[difluoro-[4-[4-[(E)-pent-2-enyl]cyclohexyl]phenyl]methoxy]-2,6-difluorobenzonitrile
PubChem CID70176379
Molecular FormulaC25H25F4NO
Molecular Weight431.47 g/mol
Exact Mass431.19
IUPAC Name4-[difluoro-[4-[4-[(E)-pent-2-enyl]cyclohexyl]phenyl]methoxy]-2,6-difluorobenzonitrile
SMILESCC/C=C/CC1CCC(c2ccc(C(F)(F)Oc3cc(F)c(C#N)c(F)c3)cc2)CC1
InChIInChI=1S/C25H25F4NO/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-12-20(13-11-19)25(28,29)31-21-14-23(26)22(16-30)24(27)15-21/h3-4,10-15,17-18H,2,5-9H2,1H3/b4-3+
InChIKeyPBDVGUOQXIAPAQ-ONEGZZNKSA-N
XLogP7.59
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.47
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[difluoro-[4-[4-[(Z)-pent-2-enyl]cyclohexyl]phenyl]methoxy]-2-fluorobenzonitrile
CID 67593665
4-[difluoro-[4-(4-pent-4-enylcyclohexyl)phenyl]methoxy]-2,6-difluorobenzonitrile
CID 70177571
4-[difluoro-[4-(4-pentylcyclohexyl)phenoxy]methyl]-2,6-difluorobenzonitrile
CID 139812818
4-[[4-(4-but-1-enyl-2,6-difluorocyclohexyl)phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile
CID 173305906
4-[[4-(4-but-2-enylcyclohexyl)phenyl]-difluoromethoxy]benzonitrile
CID 70177123
5-[[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 118136060
4-[[2,6-difluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile
CID 20654222
5-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-1,2,3-trifluorobenzene
CID 70176343
4-[[4-(4-but-1-enylcyclohexyl)-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorobenzonitrile
CID 173272518
4-[[4-(4-ethylcyclohexyl)phenyl]-difluoromethoxy]benzonitrile
CID 67595253
5-[[4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 70173191
4-[difluoro-(4-methylphenyl)methoxy]-2,6-difluorobenzonitrile;methane
CID 158309078

Frequently Asked Questions

What is the IUPAC name of 4-[difluoro-[4-[4-[(E)-pent-2-enyl]cyclohexyl]phenyl]methoxy]-2,6-difluorobenzonitrile?
The IUPAC name of 4-[difluoro-[4-[4-[(E)-pent-2-enyl]cyclohexyl]phenyl]methoxy]-2,6-difluorobenzonitrile (CID 70176379) is 4-[difluoro-[4-[4-[(E)-pent-2-enyl]cyclohexyl]phenyl]methoxy]-2,6-difluorobenzonitrile.
What is the SMILES notation for 4-[difluoro-[4-[4-[(E)-pent-2-enyl]cyclohexyl]phenyl]methoxy]-2,6-difluorobenzonitrile?
The canonical SMILES for 4-[difluoro-[4-[4-[(E)-pent-2-enyl]cyclohexyl]phenyl]methoxy]-2,6-difluorobenzonitrile is CC/C=C/CC1CCC(c2ccc(C(F)(F)Oc3cc(F)c(C#N)c(F)c3)cc2)CC1.
What is the InChIKey of 4-[difluoro-[4-[4-[(E)-pent-2-enyl]cyclohexyl]phenyl]methoxy]-2,6-difluorobenzonitrile?
The InChIKey is PBDVGUOQXIAPAQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C25H25F4NO/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-12-20(13-11-19)25(28,29)31-21-14-23(26)22(16-30)24(27)15-21/h3-4,10-15,17-18H,2,5-9H2,1H3/b4-3+.
What are the key properties of 4-[difluoro-[4-[4-[(E)-pent-2-enyl]cyclohexyl]phenyl]methoxy]-2,6-difluorobenzonitrile?
4-[difluoro-[4-[4-[(E)-pent-2-enyl]cyclohexyl]phenyl]methoxy]-2,6-difluorobenzonitrile has a molecular weight of 431.47 g/mol, XLogP of 7.59, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[difluoro-[4-[4-[(E)-pent-2-enyl]cyclohexyl]phenyl]methoxy]-2,6-difluorobenzonitrile is sourced from PubChem (CID 70176379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).