2-methylidene-N-(4,4,4-trifluorobutyl)butan-1-amine

C9H16F3N — CID 115518293

IUPAC2-methylidene-N-(4,4,4-trifluorobutyl)butan-1-amine
SMILESC=C(CC)CNCCCC(F)(F)F
InChIInChI=1S/C9H16F3N/c1-3-8(2)7-13-6-4-5-9(10,11)12/h13H,2-7H2,1H3
InChIKeyIUZKXMFZQKSAIO-UHFFFAOYSA-N
MW195.23 g/mol
LogP2.88
Rot. Bonds6

About 2-methylidene-N-(4,4,4-trifluorobutyl)butan-1-amine

2-methylidene-N-(4,4,4-trifluorobutyl)butan-1-amine (PubChem CID 115518293) has the molecular formula C9H16F3N and a molecular weight of 195.23 g/mol. Its IUPAC name is 2-methylidene-N-(4,4,4-trifluorobutyl)butan-1-amine.

Molecular Properties

Compound Name2-methylidene-N-(4,4,4-trifluorobutyl)butan-1-amine
PubChem CID115518293
Molecular FormulaC9H16F3N
Molecular Weight195.23 g/mol
Exact Mass195.12
IUPAC Name2-methylidene-N-(4,4,4-trifluorobutyl)butan-1-amine
SMILESC=C(CC)CNCCCC(F)(F)F
InChIInChI=1S/C9H16F3N/c1-3-8(2)7-13-6-4-5-9(10,11)12/h13H,2-7H2,1H3
InChIKeyIUZKXMFZQKSAIO-UHFFFAOYSA-N
XLogP2.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.23
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-methylidene-N-(4,4,4-trifluorobutyl)butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-N-(4,4,4-trifluorobutyl)butan-1-amine?
The IUPAC name of 2-methylidene-N-(4,4,4-trifluorobutyl)butan-1-amine (CID 115518293) is 2-methylidene-N-(4,4,4-trifluorobutyl)butan-1-amine.
What is the SMILES notation for 2-methylidene-N-(4,4,4-trifluorobutyl)butan-1-amine?
The canonical SMILES for 2-methylidene-N-(4,4,4-trifluorobutyl)butan-1-amine is C=C(CC)CNCCCC(F)(F)F.
What is the InChIKey of 2-methylidene-N-(4,4,4-trifluorobutyl)butan-1-amine?
The InChIKey is IUZKXMFZQKSAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N/c1-3-8(2)7-13-6-4-5-9(10,11)12/h13H,2-7H2,1H3.
What are the key properties of 2-methylidene-N-(4,4,4-trifluorobutyl)butan-1-amine?
2-methylidene-N-(4,4,4-trifluorobutyl)butan-1-amine has a molecular weight of 195.23 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-N-(4,4,4-trifluorobutyl)butan-1-amine is sourced from PubChem (CID 115518293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).