2-methyl-2-(2,2,2-trifluoroethylamino)nonanenitrile

C12H21F3N2 — CID 54893195

IUPAC2-methyl-2-(2,2,2-trifluoroethylamino)nonanenitrile
SMILESCCCCCCCC(C)(C#N)NCC(F)(F)F
InChIInChI=1S/C12H21F3N2/c1-3-4-5-6-7-8-11(2,9-16)17-10-12(13,14)15/h17H,3-8,10H2,1-2H3
InChIKeyVFPRJPBLXMLUTR-UHFFFAOYSA-N
MW250.31 g/mol
LogP3.78
Rot. Bonds8

About 2-methyl-2-(2,2,2-trifluoroethylamino)nonanenitrile

2-methyl-2-(2,2,2-trifluoroethylamino)nonanenitrile (PubChem CID 54893195) has the molecular formula C12H21F3N2 and a molecular weight of 250.31 g/mol. Its IUPAC name is 2-methyl-2-(2,2,2-trifluoroethylamino)nonanenitrile.

Molecular Properties

Compound Name2-methyl-2-(2,2,2-trifluoroethylamino)nonanenitrile
PubChem CID54893195
Molecular FormulaC12H21F3N2
Molecular Weight250.31 g/mol
Exact Mass250.17
IUPAC Name2-methyl-2-(2,2,2-trifluoroethylamino)nonanenitrile
SMILESCCCCCCCC(C)(C#N)NCC(F)(F)F
InChIInChI=1S/C12H21F3N2/c1-3-4-5-6-7-8-11(2,9-16)17-10-12(13,14)15/h17H,3-8,10H2,1-2H3
InChIKeyVFPRJPBLXMLUTR-UHFFFAOYSA-N
XLogP3.78
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.31
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2,2,2-trifluoroethylamino)nonanenitrile?
The IUPAC name of 2-methyl-2-(2,2,2-trifluoroethylamino)nonanenitrile (CID 54893195) is 2-methyl-2-(2,2,2-trifluoroethylamino)nonanenitrile.
What is the SMILES notation for 2-methyl-2-(2,2,2-trifluoroethylamino)nonanenitrile?
The canonical SMILES for 2-methyl-2-(2,2,2-trifluoroethylamino)nonanenitrile is CCCCCCCC(C)(C#N)NCC(F)(F)F.
What is the InChIKey of 2-methyl-2-(2,2,2-trifluoroethylamino)nonanenitrile?
The InChIKey is VFPRJPBLXMLUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2/c1-3-4-5-6-7-8-11(2,9-16)17-10-12(13,14)15/h17H,3-8,10H2,1-2H3.
What are the key properties of 2-methyl-2-(2,2,2-trifluoroethylamino)nonanenitrile?
2-methyl-2-(2,2,2-trifluoroethylamino)nonanenitrile has a molecular weight of 250.31 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2,2,2-trifluoroethylamino)nonanenitrile is sourced from PubChem (CID 54893195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).