2-[[(3,4-dimethylcyclohexyl)amino]methyl]-4-fluorobenzonitrile

C16H21FN2 — CID 107904394

IUPAC2-[[(3,4-dimethylcyclohexyl)amino]methyl]-4-fluorobenzonitrile
SMILESCC1CCC(NCc2cc(F)ccc2C#N)CC1C
InChIInChI=1S/C16H21FN2/c1-11-3-6-16(7-12(11)2)19-10-14-8-15(17)5-4-13(14)9-18/h4-5,8,11-12,16,19H,3,6-7,10H2,1-2H3
InChIKeyWZTUTMIAQXOAIJ-UHFFFAOYSA-N
MW260.36 g/mol
LogP3.61
Rot. Bonds3

About 2-[[(3,4-dimethylcyclohexyl)amino]methyl]-4-fluorobenzonitrile

2-[[(3,4-dimethylcyclohexyl)amino]methyl]-4-fluorobenzonitrile (PubChem CID 107904394) has the molecular formula C16H21FN2 and a molecular weight of 260.36 g/mol. Its IUPAC name is 2-[[(3,4-dimethylcyclohexyl)amino]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[(3,4-dimethylcyclohexyl)amino]methyl]-4-fluorobenzonitrile
PubChem CID107904394
Molecular FormulaC16H21FN2
Molecular Weight260.36 g/mol
Exact Mass260.17
IUPAC Name2-[[(3,4-dimethylcyclohexyl)amino]methyl]-4-fluorobenzonitrile
SMILESCC1CCC(NCc2cc(F)ccc2C#N)CC1C
InChIInChI=1S/C16H21FN2/c1-11-3-6-16(7-12(11)2)19-10-14-8-15(17)5-4-13(14)9-18/h4-5,8,11-12,16,19H,3,6-7,10H2,1-2H3
InChIKeyWZTUTMIAQXOAIJ-UHFFFAOYSA-N
XLogP3.61
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3,4-dimethylcyclohexyl)amino]methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[[(3,4-dimethylcyclohexyl)amino]methyl]-4-fluorobenzonitrile (CID 107904394) is 2-[[(3,4-dimethylcyclohexyl)amino]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[[(3,4-dimethylcyclohexyl)amino]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[[(3,4-dimethylcyclohexyl)amino]methyl]-4-fluorobenzonitrile is CC1CCC(NCc2cc(F)ccc2C#N)CC1C.
What is the InChIKey of 2-[[(3,4-dimethylcyclohexyl)amino]methyl]-4-fluorobenzonitrile?
The InChIKey is WZTUTMIAQXOAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2/c1-11-3-6-16(7-12(11)2)19-10-14-8-15(17)5-4-13(14)9-18/h4-5,8,11-12,16,19H,3,6-7,10H2,1-2H3.
What are the key properties of 2-[[(3,4-dimethylcyclohexyl)amino]methyl]-4-fluorobenzonitrile?
2-[[(3,4-dimethylcyclohexyl)amino]methyl]-4-fluorobenzonitrile has a molecular weight of 260.36 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3,4-dimethylcyclohexyl)amino]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 107904394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).