5-methyl-N-(2,2,2-trifluoroethyl)hexan-1-amine

C9H18F3N — CID 87107225

IUPAC5-methyl-N-(2,2,2-trifluoroethyl)hexan-1-amine
SMILESCC(C)CCCCNCC(F)(F)F
InChIInChI=1S/C9H18F3N/c1-8(2)5-3-4-6-13-7-9(10,11)12/h8,13H,3-7H2,1-2H3
InChIKeyKGDRSFZXEBBGIS-UHFFFAOYSA-N
MW197.24 g/mol
LogP2.96
Rot. Bonds6

About 5-methyl-N-(2,2,2-trifluoroethyl)hexan-1-amine

5-methyl-N-(2,2,2-trifluoroethyl)hexan-1-amine (PubChem CID 87107225) has the molecular formula C9H18F3N and a molecular weight of 197.24 g/mol. Its IUPAC name is 5-methyl-N-(2,2,2-trifluoroethyl)hexan-1-amine.

Molecular Properties

Compound Name5-methyl-N-(2,2,2-trifluoroethyl)hexan-1-amine
PubChem CID87107225
Molecular FormulaC9H18F3N
Molecular Weight197.24 g/mol
Exact Mass197.14
IUPAC Name5-methyl-N-(2,2,2-trifluoroethyl)hexan-1-amine
SMILESCC(C)CCCCNCC(F)(F)F
InChIInChI=1S/C9H18F3N/c1-8(2)5-3-4-6-13-7-9(10,11)12/h8,13H,3-7H2,1-2H3
InChIKeyKGDRSFZXEBBGIS-UHFFFAOYSA-N
XLogP2.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 5-methyl-N-(2,2,2-trifluoroethyl)hexan-1-amine?
The IUPAC name of 5-methyl-N-(2,2,2-trifluoroethyl)hexan-1-amine (CID 87107225) is 5-methyl-N-(2,2,2-trifluoroethyl)hexan-1-amine.
What is the SMILES notation for 5-methyl-N-(2,2,2-trifluoroethyl)hexan-1-amine?
The canonical SMILES for 5-methyl-N-(2,2,2-trifluoroethyl)hexan-1-amine is CC(C)CCCCNCC(F)(F)F.
What is the InChIKey of 5-methyl-N-(2,2,2-trifluoroethyl)hexan-1-amine?
The InChIKey is KGDRSFZXEBBGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3N/c1-8(2)5-3-4-6-13-7-9(10,11)12/h8,13H,3-7H2,1-2H3.
What are the key properties of 5-methyl-N-(2,2,2-trifluoroethyl)hexan-1-amine?
5-methyl-N-(2,2,2-trifluoroethyl)hexan-1-amine has a molecular weight of 197.24 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(2,2,2-trifluoroethyl)hexan-1-amine is sourced from PubChem (CID 87107225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).