4-[difluoro-[4-(4-pent-4-enylcyclohexyl)phenyl]methoxy]-2,6-difluorobenzonitrile

C25H25F4NO — CID 70177571

IUPAC4-[difluoro-[4-(4-pent-4-enylcyclohexyl)phenyl]methoxy]-2,6-difluorobenzonitrile
SMILESC=CCCCC1CCC(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/h2,10-15,17-18H,1,3-9H2
InChIKeyRUWKPRHWUKMVQA-UHFFFAOYSA-N
MW431.47 g/mol
LogP7.59
Rot. Bonds8

About 4-[difluoro-[4-(4-pent-4-enylcyclohexyl)phenyl]methoxy]-2,6-difluorobenzonitrile

4-[difluoro-[4-(4-pent-4-enylcyclohexyl)phenyl]methoxy]-2,6-difluorobenzonitrile (PubChem CID 70177571) has the molecular formula C25H25F4NO and a molecular weight of 431.47 g/mol. Its IUPAC name is 4-[difluoro-[4-(4-pent-4-enylcyclohexyl)phenyl]methoxy]-2,6-difluorobenzonitrile.

Molecular Properties

Compound Name4-[difluoro-[4-(4-pent-4-enylcyclohexyl)phenyl]methoxy]-2,6-difluorobenzonitrile
PubChem CID70177571
Molecular FormulaC25H25F4NO
Molecular Weight431.47 g/mol
Exact Mass431.19
IUPAC Name4-[difluoro-[4-(4-pent-4-enylcyclohexyl)phenyl]methoxy]-2,6-difluorobenzonitrile
SMILESC=CCCCC1CCC(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/h2,10-15,17-18H,1,3-9H2
InChIKeyRUWKPRHWUKMVQA-UHFFFAOYSA-N
XLogP7.59
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[difluoro-[4-(4-pent-4-enylcyclohexyl)phenyl]methoxy]-1,2,3-trifluorobenzene
CID 70177526
4-[difluoro-[4-[4-[(E)-pent-2-enyl]cyclohexyl]phenyl]methoxy]-2,6-difluorobenzonitrile
CID 70176379
4-[difluoro-[4-(4-pentylcyclohexyl)phenoxy]methyl]-2,6-difluorobenzonitrile
CID 139812818
4-[[2,6-difluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile
CID 20654222
5-[[4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 70173191
5-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-1,2,3-trifluorobenzene
CID 70176343
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pent-4-enylcyclohexyl)phenyl]benzene
CID 59330015
2-fluoro-4-(4-hept-6-enylcyclohexyl)benzonitrile
CID 21292386
5-[[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 118136060
4-[4-[2-(4-but-3-enoxy-2,6-difluorophenyl)ethyl]cyclohexyl]-2,6-difluorobenzonitrile
CID 139901614
4-[difluoro-[4-[4-[(Z)-pent-2-enyl]cyclohexyl]phenyl]methoxy]-2-fluorobenzonitrile
CID 67593665
1,2,3-trifluoro-5-(4-pent-4-enylcyclohexyl)benzene
CID 54212260

Frequently Asked Questions

What is the IUPAC name of 4-[difluoro-[4-(4-pent-4-enylcyclohexyl)phenyl]methoxy]-2,6-difluorobenzonitrile?
The IUPAC name of 4-[difluoro-[4-(4-pent-4-enylcyclohexyl)phenyl]methoxy]-2,6-difluorobenzonitrile (CID 70177571) is 4-[difluoro-[4-(4-pent-4-enylcyclohexyl)phenyl]methoxy]-2,6-difluorobenzonitrile.
What is the SMILES notation for 4-[difluoro-[4-(4-pent-4-enylcyclohexyl)phenyl]methoxy]-2,6-difluorobenzonitrile?
The canonical SMILES for 4-[difluoro-[4-(4-pent-4-enylcyclohexyl)phenyl]methoxy]-2,6-difluorobenzonitrile is C=CCCCC1CCC(c2ccc(C(F)(F)Oc3cc(F)c(C#N)c(F)c3)cc2)CC1.
What is the InChIKey of 4-[difluoro-[4-(4-pent-4-enylcyclohexyl)phenyl]methoxy]-2,6-difluorobenzonitrile?
The InChIKey is RUWKPRHWUKMVQA-UHFFFAOYSA-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/h2,10-15,17-18H,1,3-9H2.
What are the key properties of 4-[difluoro-[4-(4-pent-4-enylcyclohexyl)phenyl]methoxy]-2,6-difluorobenzonitrile?
4-[difluoro-[4-(4-pent-4-enylcyclohexyl)phenyl]methoxy]-2,6-difluorobenzonitrile has a molecular weight of 431.47 g/mol, XLogP of 7.59, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[difluoro-[4-(4-pent-4-enylcyclohexyl)phenyl]methoxy]-2,6-difluorobenzonitrile is sourced from PubChem (CID 70177571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).