5-[(2,2-dimethylcyclohexyl)amino]-2-fluorobenzonitrile

C15H19FN2 — CID 79835897

IUPAC5-[(2,2-dimethylcyclohexyl)amino]-2-fluorobenzonitrile
SMILESCC1(C)CCCCC1Nc1ccc(F)c(C#N)c1
InChIInChI=1S/C15H19FN2/c1-15(2)8-4-3-5-14(15)18-12-6-7-13(16)11(9-12)10-17/h6-7,9,14,18H,3-5,8H2,1-2H3
InChIKeyKHDWYMCQEVTWBW-UHFFFAOYSA-N
MW246.33 g/mol
LogP4.08
Rot. Bonds2

About 5-[(2,2-dimethylcyclohexyl)amino]-2-fluorobenzonitrile

5-[(2,2-dimethylcyclohexyl)amino]-2-fluorobenzonitrile (PubChem CID 79835897) has the molecular formula C15H19FN2 and a molecular weight of 246.33 g/mol. Its IUPAC name is 5-[(2,2-dimethylcyclohexyl)amino]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(2,2-dimethylcyclohexyl)amino]-2-fluorobenzonitrile
PubChem CID79835897
Molecular FormulaC15H19FN2
Molecular Weight246.33 g/mol
Exact Mass246.15
IUPAC Name5-[(2,2-dimethylcyclohexyl)amino]-2-fluorobenzonitrile
SMILESCC1(C)CCCCC1Nc1ccc(F)c(C#N)c1
InChIInChI=1S/C15H19FN2/c1-15(2)8-4-3-5-14(15)18-12-6-7-13(16)11(9-12)10-17/h6-7,9,14,18H,3-5,8H2,1-2H3
InChIKeyKHDWYMCQEVTWBW-UHFFFAOYSA-N
XLogP4.08
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,2-dimethylcyclohexyl)amino]-2-fluorobenzonitrile?
The IUPAC name of 5-[(2,2-dimethylcyclohexyl)amino]-2-fluorobenzonitrile (CID 79835897) is 5-[(2,2-dimethylcyclohexyl)amino]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(2,2-dimethylcyclohexyl)amino]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(2,2-dimethylcyclohexyl)amino]-2-fluorobenzonitrile is CC1(C)CCCCC1Nc1ccc(F)c(C#N)c1.
What is the InChIKey of 5-[(2,2-dimethylcyclohexyl)amino]-2-fluorobenzonitrile?
The InChIKey is KHDWYMCQEVTWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2/c1-15(2)8-4-3-5-14(15)18-12-6-7-13(16)11(9-12)10-17/h6-7,9,14,18H,3-5,8H2,1-2H3.
What are the key properties of 5-[(2,2-dimethylcyclohexyl)amino]-2-fluorobenzonitrile?
5-[(2,2-dimethylcyclohexyl)amino]-2-fluorobenzonitrile has a molecular weight of 246.33 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,2-dimethylcyclohexyl)amino]-2-fluorobenzonitrile is sourced from PubChem (CID 79835897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).