4-[[4-(5-dodecylpyrimidin-2-yl)cyclohexyl]methoxy]-2-fluorobenzonitrile

C30H42FN3O — CID 21288730

IUPAC4-[[4-(5-dodecylpyrimidin-2-yl)cyclohexyl]methoxy]-2-fluorobenzonitrile
SMILESCCCCCCCCCCCCc1cnc(C2CCC(COc3ccc(C#N)c(F)c3)CC2)nc1
InChIInChI=1S/C30H42FN3O/c1-2-3-4-5-6-7-8-9-10-11-12-25-21-33-30(34-22-25)26-15-13-24(14-16-26)23-35-28-18-17-27(20-32)29(31)19-28/h17-19,21-22,24,26H,2-16,23H2,1H3
InChIKeyMKNALLOEIOLPRY-UHFFFAOYSA-N
MW479.68 g/mol
LogP8.30
Rot. Bonds15

About 4-[[4-(5-dodecylpyrimidin-2-yl)cyclohexyl]methoxy]-2-fluorobenzonitrile

4-[[4-(5-dodecylpyrimidin-2-yl)cyclohexyl]methoxy]-2-fluorobenzonitrile (PubChem CID 21288730) has the molecular formula C30H42FN3O and a molecular weight of 479.68 g/mol. Its IUPAC name is 4-[[4-(5-dodecylpyrimidin-2-yl)cyclohexyl]methoxy]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[4-(5-dodecylpyrimidin-2-yl)cyclohexyl]methoxy]-2-fluorobenzonitrile
PubChem CID21288730
Molecular FormulaC30H42FN3O
Molecular Weight479.68 g/mol
Exact Mass479.33
IUPAC Name4-[[4-(5-dodecylpyrimidin-2-yl)cyclohexyl]methoxy]-2-fluorobenzonitrile
SMILESCCCCCCCCCCCCc1cnc(C2CCC(COc3ccc(C#N)c(F)c3)CC2)nc1
InChIInChI=1S/C30H42FN3O/c1-2-3-4-5-6-7-8-9-10-11-12-25-21-33-30(34-22-25)26-15-13-24(14-16-26)23-35-28-18-17-27(20-32)29(31)19-28/h17-19,21-22,24,26H,2-16,23H2,1H3
InChIKeyMKNALLOEIOLPRY-UHFFFAOYSA-N
XLogP8.30
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.68
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(5-hexylpyrimidin-2-yl)cyclohexyl]methoxy]benzene-1,2-dicarbonitrile
CID 70427179
2-[4-[(4-decylphenoxy)methyl]cyclohexyl]-5-heptylpyrimidine
CID 21288626
5-decyl-2-[4-[(4-pentylphenoxy)methyl]cyclohexyl]pyrimidine
CID 21288797
5-dodecyl-2-[4-[(4-hexylphenoxy)methyl]cyclohexyl]pyrimidine
CID 70402731
5-pentyl-2-[4-[(4-propylphenoxy)methyl]cyclohexyl]pyrimidine
CID 21288641
4-[[4-(5-ethyl-2-pyridinyl)cyclohexyl]methoxy]-2-fluorobenzonitrile
CID 70350329
4-[[4-(5-decylpyrimidin-2-yl)phenyl]methoxy]-2-fluorobenzonitrile
CID 21288785
(4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-nonylcyclohexyl)methoxy]benzoate
CID 54518181
(4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-heptylcyclohexyl)methoxy]benzoate
CID 54228332
2-[4-[(4-ethylcyclohexyl)methoxy]phenyl]-5-nonylpyrimidine
CID 19839923
(4-cyano-3-fluorophenyl) 5-octylpyridine-2-carboxylate
CID 54348314
(4-cyano-3-fluorophenyl) (5-dodecyl-2-pyridinyl) carbonate
CID 70435629

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5-dodecylpyrimidin-2-yl)cyclohexyl]methoxy]-2-fluorobenzonitrile?
The IUPAC name of 4-[[4-(5-dodecylpyrimidin-2-yl)cyclohexyl]methoxy]-2-fluorobenzonitrile (CID 21288730) is 4-[[4-(5-dodecylpyrimidin-2-yl)cyclohexyl]methoxy]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[[4-(5-dodecylpyrimidin-2-yl)cyclohexyl]methoxy]-2-fluorobenzonitrile?
The canonical SMILES for 4-[[4-(5-dodecylpyrimidin-2-yl)cyclohexyl]methoxy]-2-fluorobenzonitrile is CCCCCCCCCCCCc1cnc(C2CCC(COc3ccc(C#N)c(F)c3)CC2)nc1.
What is the InChIKey of 4-[[4-(5-dodecylpyrimidin-2-yl)cyclohexyl]methoxy]-2-fluorobenzonitrile?
The InChIKey is MKNALLOEIOLPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42FN3O/c1-2-3-4-5-6-7-8-9-10-11-12-25-21-33-30(34-22-25)26-15-13-24(14-16-26)23-35-28-18-17-27(20-32)29(31)19-28/h17-19,21-22,24,26H,2-16,23H2,1H3.
What are the key properties of 4-[[4-(5-dodecylpyrimidin-2-yl)cyclohexyl]methoxy]-2-fluorobenzonitrile?
4-[[4-(5-dodecylpyrimidin-2-yl)cyclohexyl]methoxy]-2-fluorobenzonitrile has a molecular weight of 479.68 g/mol, XLogP of 8.30, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(5-dodecylpyrimidin-2-yl)cyclohexyl]methoxy]-2-fluorobenzonitrile is sourced from PubChem (CID 21288730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).