4-[5-(4-ethylcyclohexyl)-2-pyridinyl]-2-fluorobenzonitrile

C20H21FN2 — CID 139818205

IUPAC4-[5-(4-ethylcyclohexyl)-2-pyridinyl]-2-fluorobenzonitrile
SMILESCCC1CCC(c2ccc(-c3ccc(C#N)c(F)c3)nc2)CC1
InChIInChI=1S/C20H21FN2/c1-2-14-3-5-15(6-4-14)18-9-10-20(23-13-18)16-7-8-17(12-22)19(21)11-16/h7-11,13-15H,2-6H2,1H3
InChIKeyPTDUZRMECBNQCW-UHFFFAOYSA-N
MW308.40 g/mol
LogP5.44
Rot. Bonds3

About 4-[5-(4-ethylcyclohexyl)-2-pyridinyl]-2-fluorobenzonitrile

4-[5-(4-ethylcyclohexyl)-2-pyridinyl]-2-fluorobenzonitrile (PubChem CID 139818205) has the molecular formula C20H21FN2 and a molecular weight of 308.40 g/mol. Its IUPAC name is 4-[5-(4-ethylcyclohexyl)-2-pyridinyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-(4-ethylcyclohexyl)-2-pyridinyl]-2-fluorobenzonitrile
PubChem CID139818205
Molecular FormulaC20H21FN2
Molecular Weight308.40 g/mol
Exact Mass308.17
IUPAC Name4-[5-(4-ethylcyclohexyl)-2-pyridinyl]-2-fluorobenzonitrile
SMILESCCC1CCC(c2ccc(-c3ccc(C#N)c(F)c3)nc2)CC1
InChIInChI=1S/C20H21FN2/c1-2-14-3-5-15(6-4-14)18-9-10-20(23-13-18)16-7-8-17(12-22)19(21)11-16/h7-11,13-15H,2-6H2,1H3
InChIKeyPTDUZRMECBNQCW-UHFFFAOYSA-N
XLogP5.44
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.40
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-ethylcyclohexyl)-2-pyridinyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-(4-ethylcyclohexyl)-2-pyridinyl]-2-fluorobenzonitrile (CID 139818205) is 4-[5-(4-ethylcyclohexyl)-2-pyridinyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-(4-ethylcyclohexyl)-2-pyridinyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-(4-ethylcyclohexyl)-2-pyridinyl]-2-fluorobenzonitrile is CCC1CCC(c2ccc(-c3ccc(C#N)c(F)c3)nc2)CC1.
What is the InChIKey of 4-[5-(4-ethylcyclohexyl)-2-pyridinyl]-2-fluorobenzonitrile?
The InChIKey is PTDUZRMECBNQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2/c1-2-14-3-5-15(6-4-14)18-9-10-20(23-13-18)16-7-8-17(12-22)19(21)11-16/h7-11,13-15H,2-6H2,1H3.
What are the key properties of 4-[5-(4-ethylcyclohexyl)-2-pyridinyl]-2-fluorobenzonitrile?
4-[5-(4-ethylcyclohexyl)-2-pyridinyl]-2-fluorobenzonitrile has a molecular weight of 308.40 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-ethylcyclohexyl)-2-pyridinyl]-2-fluorobenzonitrile is sourced from PubChem (CID 139818205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).