N-methyl-N'-(4,4,4-trifluorobutyl)butane-1,4-diamine

C9H19F3N2 — CID 115520274

IUPACN-methyl-N'-(4,4,4-trifluorobutyl)butane-1,4-diamine
SMILESCNCCCCNCCCC(F)(F)F
InChIInChI=1S/C9H19F3N2/c1-13-6-2-3-7-14-8-4-5-9(10,11)12/h13-14H,2-8H2,1H3
InChIKeyAXLRMRVCSLCCDQ-UHFFFAOYSA-N
MW212.26 g/mol
LogP1.92
Rot. Bonds8

About N-methyl-N'-(4,4,4-trifluorobutyl)butane-1,4-diamine

N-methyl-N'-(4,4,4-trifluorobutyl)butane-1,4-diamine (PubChem CID 115520274) has the molecular formula C9H19F3N2 and a molecular weight of 212.26 g/mol. Its IUPAC name is N-methyl-N'-(4,4,4-trifluorobutyl)butane-1,4-diamine.

Molecular Properties

Compound NameN-methyl-N'-(4,4,4-trifluorobutyl)butane-1,4-diamine
PubChem CID115520274
Molecular FormulaC9H19F3N2
Molecular Weight212.26 g/mol
Exact Mass212.15
IUPAC NameN-methyl-N'-(4,4,4-trifluorobutyl)butane-1,4-diamine
SMILESCNCCCCNCCCC(F)(F)F
InChIInChI=1S/C9H19F3N2/c1-13-6-2-3-7-14-8-4-5-9(10,11)12/h13-14H,2-8H2,1H3
InChIKeyAXLRMRVCSLCCDQ-UHFFFAOYSA-N
XLogP1.92
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.26
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-(4,4,4-trifluorobutyl)pentan-1-amine
CID 115513588
4,4,4-trifluoro-N-(4-methoxybutyl)butan-1-amine
CID 115513641
N'-(4,4,4-trifluorobutyl)ethane-1,2-diamine
CID 115513664
3,3-dimethyl-N-(5,5,5-trifluoropentyl)butan-1-amine
CID 115517334
N-methyl-N'-[3-[6-[3-(methylamino)propylamino]hexylamino]propyl]hexane-1,6-diamine
CID 165341427
N'-(4,4,4-trifluorobutyl)propane-1,3-diamine
CID 115513666
N-(4,4,4-trifluorobutyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 115520284
N'-tert-butyl-N-(4,4,4-trifluorobutyl)propane-1,3-diamine
CID 115520149
4,4,4-trifluoro-N-(2-methylsulfanylethyl)butan-1-amine
CID 115513722
N',N'-dimethyl-N-(5,5,5-trifluoropentyl)ethane-1,2-diamine
CID 115518829
N-(3-ethoxypropyl)-4,4,4-trifluorobutan-1-amine
CID 115513495
1-N-(4,4,4-trifluorobutyl)butane-1,3-diamine
CID 115520181

Frequently Asked Questions

What is the IUPAC name of N-methyl-N'-(4,4,4-trifluorobutyl)butane-1,4-diamine?
The IUPAC name of N-methyl-N'-(4,4,4-trifluorobutyl)butane-1,4-diamine (CID 115520274) is N-methyl-N'-(4,4,4-trifluorobutyl)butane-1,4-diamine.
What is the SMILES notation for N-methyl-N'-(4,4,4-trifluorobutyl)butane-1,4-diamine?
The canonical SMILES for N-methyl-N'-(4,4,4-trifluorobutyl)butane-1,4-diamine is CNCCCCNCCCC(F)(F)F.
What is the InChIKey of N-methyl-N'-(4,4,4-trifluorobutyl)butane-1,4-diamine?
The InChIKey is AXLRMRVCSLCCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19F3N2/c1-13-6-2-3-7-14-8-4-5-9(10,11)12/h13-14H,2-8H2,1H3.
What are the key properties of N-methyl-N'-(4,4,4-trifluorobutyl)butane-1,4-diamine?
N-methyl-N'-(4,4,4-trifluorobutyl)butane-1,4-diamine has a molecular weight of 212.26 g/mol, XLogP of 1.92, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N'-(4,4,4-trifluorobutyl)butane-1,4-diamine is sourced from PubChem (CID 115520274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).