3-[4-[(4-butylcyclohexyl)methoxy]cyclohexyl]-2-fluoropropanenitrile

C20H34FNO — CID 57260041

IUPAC3-[4-[(4-butylcyclohexyl)methoxy]cyclohexyl]-2-fluoropropanenitrile
SMILESCCCCC1CCC(COC2CCC(CC(F)C#N)CC2)CC1
InChIInChI=1S/C20H34FNO/c1-2-3-4-16-5-7-18(8-6-16)15-23-20-11-9-17(10-12-20)13-19(21)14-22/h16-20H,2-13,15H2,1H3
InChIKeyKUUSJVCFKTVSNV-UHFFFAOYSA-N
MW323.50 g/mol
LogP5.81
Rot. Bonds8

About 3-[4-[(4-butylcyclohexyl)methoxy]cyclohexyl]-2-fluoropropanenitrile

3-[4-[(4-butylcyclohexyl)methoxy]cyclohexyl]-2-fluoropropanenitrile (PubChem CID 57260041) has the molecular formula C20H34FNO and a molecular weight of 323.50 g/mol. Its IUPAC name is 3-[4-[(4-butylcyclohexyl)methoxy]cyclohexyl]-2-fluoropropanenitrile.

Molecular Properties

Compound Name3-[4-[(4-butylcyclohexyl)methoxy]cyclohexyl]-2-fluoropropanenitrile
PubChem CID57260041
Molecular FormulaC20H34FNO
Molecular Weight323.50 g/mol
Exact Mass323.26
IUPAC Name3-[4-[(4-butylcyclohexyl)methoxy]cyclohexyl]-2-fluoropropanenitrile
SMILESCCCCC1CCC(COC2CCC(CC(F)C#N)CC2)CC1
InChIInChI=1S/C20H34FNO/c1-2-3-4-16-5-7-18(8-6-16)15-23-20-11-9-17(10-12-20)13-19(21)14-22/h16-20H,2-13,15H2,1H3
InChIKeyKUUSJVCFKTVSNV-UHFFFAOYSA-N
XLogP5.81
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.50
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-butylcyclohexyl)methoxy]cyclohexyl]-2-fluoropropanenitrile?
The IUPAC name of 3-[4-[(4-butylcyclohexyl)methoxy]cyclohexyl]-2-fluoropropanenitrile (CID 57260041) is 3-[4-[(4-butylcyclohexyl)methoxy]cyclohexyl]-2-fluoropropanenitrile.
What is the SMILES notation for 3-[4-[(4-butylcyclohexyl)methoxy]cyclohexyl]-2-fluoropropanenitrile?
The canonical SMILES for 3-[4-[(4-butylcyclohexyl)methoxy]cyclohexyl]-2-fluoropropanenitrile is CCCCC1CCC(COC2CCC(CC(F)C#N)CC2)CC1.
What is the InChIKey of 3-[4-[(4-butylcyclohexyl)methoxy]cyclohexyl]-2-fluoropropanenitrile?
The InChIKey is KUUSJVCFKTVSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34FNO/c1-2-3-4-16-5-7-18(8-6-16)15-23-20-11-9-17(10-12-20)13-19(21)14-22/h16-20H,2-13,15H2,1H3.
What are the key properties of 3-[4-[(4-butylcyclohexyl)methoxy]cyclohexyl]-2-fluoropropanenitrile?
3-[4-[(4-butylcyclohexyl)methoxy]cyclohexyl]-2-fluoropropanenitrile has a molecular weight of 323.50 g/mol, XLogP of 5.81, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-butylcyclohexyl)methoxy]cyclohexyl]-2-fluoropropanenitrile is sourced from PubChem (CID 57260041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).