2-[cyclohexylmethyl(methyl)amino]-2-fluorobutanenitrile

C12H21FN2 — CID 142507307

IUPAC2-[cyclohexylmethyl(methyl)amino]-2-fluorobutanenitrile
SMILESCCC(F)(C#N)N(C)CC1CCCCC1
InChIInChI=1S/C12H21FN2/c1-3-12(13,10-14)15(2)9-11-7-5-4-6-8-11/h11H,3-9H2,1-2H3
InChIKeyRCWOGROBJFMNOL-UHFFFAOYSA-N
MW212.31 g/mol
LogP3.10
Rot. Bonds4

About 2-[cyclohexylmethyl(methyl)amino]-2-fluorobutanenitrile

2-[cyclohexylmethyl(methyl)amino]-2-fluorobutanenitrile (PubChem CID 142507307) has the molecular formula C12H21FN2 and a molecular weight of 212.31 g/mol. Its IUPAC name is 2-[cyclohexylmethyl(methyl)amino]-2-fluorobutanenitrile.

Molecular Properties

Compound Name2-[cyclohexylmethyl(methyl)amino]-2-fluorobutanenitrile
PubChem CID142507307
Molecular FormulaC12H21FN2
Molecular Weight212.31 g/mol
Exact Mass212.17
IUPAC Name2-[cyclohexylmethyl(methyl)amino]-2-fluorobutanenitrile
SMILESCCC(F)(C#N)N(C)CC1CCCCC1
InChIInChI=1S/C12H21FN2/c1-3-12(13,10-14)15(2)9-11-7-5-4-6-8-11/h11H,3-9H2,1-2H3
InChIKeyRCWOGROBJFMNOL-UHFFFAOYSA-N
XLogP3.10
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexylmethyl(methyl)amino]-2-fluorobutanenitrile?
The IUPAC name of 2-[cyclohexylmethyl(methyl)amino]-2-fluorobutanenitrile (CID 142507307) is 2-[cyclohexylmethyl(methyl)amino]-2-fluorobutanenitrile.
What is the SMILES notation for 2-[cyclohexylmethyl(methyl)amino]-2-fluorobutanenitrile?
The canonical SMILES for 2-[cyclohexylmethyl(methyl)amino]-2-fluorobutanenitrile is CCC(F)(C#N)N(C)CC1CCCCC1.
What is the InChIKey of 2-[cyclohexylmethyl(methyl)amino]-2-fluorobutanenitrile?
The InChIKey is RCWOGROBJFMNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FN2/c1-3-12(13,10-14)15(2)9-11-7-5-4-6-8-11/h11H,3-9H2,1-2H3.
What are the key properties of 2-[cyclohexylmethyl(methyl)amino]-2-fluorobutanenitrile?
2-[cyclohexylmethyl(methyl)amino]-2-fluorobutanenitrile has a molecular weight of 212.31 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexylmethyl(methyl)amino]-2-fluorobutanenitrile is sourced from PubChem (CID 142507307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).