4-(dicyclohexylmethoxy)-2-fluorobenzonitrile;propylcyclobutane

C27H40FNO — CID 70288315

IUPAC4-(dicyclohexylmethoxy)-2-fluorobenzonitrile;propylcyclobutane
SMILESCCCC1CCC1.N#Cc1ccc(OC(C2CCCCC2)C2CCCCC2)cc1F
InChIInChI=1S/C20H26FNO.C7H14/c21-19-13-18(12-11-17(19)14-22)23-20(15-7-3-1-4-8-15)16-9-5-2-6-10-16;1-2-4-7-5-3-6-7/h11-13,15-16,20H,1-10H2;7H,2-6H2,1H3
InChIKeyLTHXCBRRYXZTME-UHFFFAOYSA-N
MW413.62 g/mol
LogP8.19
Rot. Bonds6

About 4-(dicyclohexylmethoxy)-2-fluorobenzonitrile;propylcyclobutane

4-(dicyclohexylmethoxy)-2-fluorobenzonitrile;propylcyclobutane (PubChem CID 70288315) has the molecular formula C27H40FNO and a molecular weight of 413.62 g/mol. Its IUPAC name is 4-(dicyclohexylmethoxy)-2-fluorobenzonitrile;propylcyclobutane.

Molecular Properties

Compound Name4-(dicyclohexylmethoxy)-2-fluorobenzonitrile;propylcyclobutane
PubChem CID70288315
Molecular FormulaC27H40FNO
Molecular Weight413.62 g/mol
Exact Mass413.31
IUPAC Name4-(dicyclohexylmethoxy)-2-fluorobenzonitrile;propylcyclobutane
SMILESCCCC1CCC1.N#Cc1ccc(OC(C2CCCCC2)C2CCCCC2)cc1F
InChIInChI=1S/C20H26FNO.C7H14/c21-19-13-18(12-11-17(19)14-22)23-20(15-7-3-1-4-8-15)16-9-5-2-6-10-16;1-2-4-7-5-3-6-7/h11-13,15-16,20H,1-10H2;7H,2-6H2,1H3
InChIKeyLTHXCBRRYXZTME-UHFFFAOYSA-N
XLogP8.19
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.62
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-cyano-3-fluorophenyl) 2,6-difluoro-4-[2-(4-propylcyclohexyl)propyl]benzoate
CID 139708596
2-fluoro-4-[3-(4-pentylcyclohexyl)-1-phenylpropoxy]benzonitrile
CID 67613496
(4-cyano-3-fluorophenyl) 3-(4-pentylcyclohexyl)propanoate
CID 67789985
(4-cyano-3-fluorophenyl) 4-(3-cyclopentylpropoxy)benzoate
CID 140981185
2-fluoro-4-[6-(4-propylcyclohexyl)naphthalen-2-yl]benzonitrile
CID 20603170
4-(2-cyclopentyl-2-oxoethoxy)-2-fluorobenzonitrile
CID 113241516
1-[cyclohexyl-(4-propylcyclohexyl)methoxy]-4-ethoxy-2,3-difluorobenzene
CID 162718702
(4-cyano-3-fluorophenyl) 4-ethylcyclohexane-1-carboxylate
CID 50999313
(4-cyano-3-fluorophenyl) 4-[3-(4-octylcyclohexyl)propoxy]benzoate
CID 54393780
(4-cyano-3-fluorophenyl) 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54147544
(4-cyano-3-fluorophenyl) 4-[2-(4-butylcyclohexyl)propyl]-2-fluorobenzoate
CID 139708811
(4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)propyl]benzoate
CID 139708789

Frequently Asked Questions

What is the IUPAC name of 4-(dicyclohexylmethoxy)-2-fluorobenzonitrile;propylcyclobutane?
The IUPAC name of 4-(dicyclohexylmethoxy)-2-fluorobenzonitrile;propylcyclobutane (CID 70288315) is 4-(dicyclohexylmethoxy)-2-fluorobenzonitrile;propylcyclobutane.
What is the SMILES notation for 4-(dicyclohexylmethoxy)-2-fluorobenzonitrile;propylcyclobutane?
The canonical SMILES for 4-(dicyclohexylmethoxy)-2-fluorobenzonitrile;propylcyclobutane is CCCC1CCC1.N#Cc1ccc(OC(C2CCCCC2)C2CCCCC2)cc1F.
What is the InChIKey of 4-(dicyclohexylmethoxy)-2-fluorobenzonitrile;propylcyclobutane?
The InChIKey is LTHXCBRRYXZTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FNO.C7H14/c21-19-13-18(12-11-17(19)14-22)23-20(15-7-3-1-4-8-15)16-9-5-2-6-10-16;1-2-4-7-5-3-6-7/h11-13,15-16,20H,1-10H2;7H,2-6H2,1H3.
What are the key properties of 4-(dicyclohexylmethoxy)-2-fluorobenzonitrile;propylcyclobutane?
4-(dicyclohexylmethoxy)-2-fluorobenzonitrile;propylcyclobutane has a molecular weight of 413.62 g/mol, XLogP of 8.19, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dicyclohexylmethoxy)-2-fluorobenzonitrile;propylcyclobutane is sourced from PubChem (CID 70288315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).