N'-(4,4,4-trifluorobutyl)propane-1,3-diamine

C7H15F3N2 — CID 115513666

IUPACN'-(4,4,4-trifluorobutyl)propane-1,3-diamine
SMILESNCCCNCCCC(F)(F)F
InChIInChI=1S/C7H15F3N2/c8-7(9,10)3-1-5-12-6-2-4-11/h12H,1-6,11H2
InChIKeyKENWQZGUHLZCAR-UHFFFAOYSA-N
MW184.20 g/mol
LogP1.27
Rot. Bonds6

About N'-(4,4,4-trifluorobutyl)propane-1,3-diamine

N'-(4,4,4-trifluorobutyl)propane-1,3-diamine (PubChem CID 115513666) has the molecular formula C7H15F3N2 and a molecular weight of 184.20 g/mol. Its IUPAC name is N'-(4,4,4-trifluorobutyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(4,4,4-trifluorobutyl)propane-1,3-diamine
PubChem CID115513666
Molecular FormulaC7H15F3N2
Molecular Weight184.20 g/mol
Exact Mass184.12
IUPAC NameN'-(4,4,4-trifluorobutyl)propane-1,3-diamine
SMILESNCCCNCCCC(F)(F)F
InChIInChI=1S/C7H15F3N2/c8-7(9,10)3-1-5-12-6-2-4-11/h12H,1-6,11H2
InChIKeyKENWQZGUHLZCAR-UHFFFAOYSA-N
XLogP1.27
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 51.27
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

N'-(4,4,4-trifluorobutyl)ethane-1,2-diamine
CID 115513664
N'-(3,3,3-trifluoropropyl)hexane-1,6-diamine
CID 63228081
N-(4,4,4-trifluorobutyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 115520284
N'-[3-[3-[3-[3-[3-[3-(3-aminopropylamino)propylamino]propylamino]propylamino]propylamino]propylamino]propyl]propane-1,3-diamine
CID 22916506
N-methyl-N'-(4,4,4-trifluorobutyl)butane-1,4-diamine
CID 115520274
N'-(3-aminopropyl)-2-chloro-2-fluorobutane-1,4-diamine
CID 19860710
4-(4,4,4-trifluorobutylamino)butanamide
CID 115513564
10,10,10-trifluorodecan-1-amine
CID 151642080
3-propyl-N'-(4,4,4-trifluorobutyl)hexane-1,6-diamine
CID 115520156
N'-(3-(15N)azanylpropyl)(1,4-13C2)butane-1,4-di(15N2)amine
CID 10845260
N'-(2-aminoethyl)-N-(3-aminopropyl)butane-1,4-diamine
CID 118361903
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;N'-[2-(3-aminopropylamino)ethyl]propane-1,3-diamine
CID 23206687

Frequently Asked Questions

What is the IUPAC name of N'-(4,4,4-trifluorobutyl)propane-1,3-diamine?
The IUPAC name of N'-(4,4,4-trifluorobutyl)propane-1,3-diamine (CID 115513666) is N'-(4,4,4-trifluorobutyl)propane-1,3-diamine.
What is the SMILES notation for N'-(4,4,4-trifluorobutyl)propane-1,3-diamine?
The canonical SMILES for N'-(4,4,4-trifluorobutyl)propane-1,3-diamine is NCCCNCCCC(F)(F)F.
What is the InChIKey of N'-(4,4,4-trifluorobutyl)propane-1,3-diamine?
The InChIKey is KENWQZGUHLZCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15F3N2/c8-7(9,10)3-1-5-12-6-2-4-11/h12H,1-6,11H2.
What are the key properties of N'-(4,4,4-trifluorobutyl)propane-1,3-diamine?
N'-(4,4,4-trifluorobutyl)propane-1,3-diamine has a molecular weight of 184.20 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4,4,4-trifluorobutyl)propane-1,3-diamine is sourced from PubChem (CID 115513666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).