1-N-(4,4,4-trifluorobutyl)butane-1,3-diamine

C8H17F3N2 — CID 115520181

IUPAC1-N-(4,4,4-trifluorobutyl)butane-1,3-diamine
SMILESCC(N)CCNCCCC(F)(F)F
InChIInChI=1S/C8H17F3N2/c1-7(12)3-6-13-5-2-4-8(9,10)11/h7,13H,2-6,12H2,1H3
InChIKeySXGRYEBBQQXKOU-UHFFFAOYSA-N
MW198.23 g/mol
LogP1.66
Rot. Bonds6

About 1-N-(4,4,4-trifluorobutyl)butane-1,3-diamine

1-N-(4,4,4-trifluorobutyl)butane-1,3-diamine (PubChem CID 115520181) has the molecular formula C8H17F3N2 and a molecular weight of 198.23 g/mol. Its IUPAC name is 1-N-(4,4,4-trifluorobutyl)butane-1,3-diamine.

Molecular Properties

Compound Name1-N-(4,4,4-trifluorobutyl)butane-1,3-diamine
PubChem CID115520181
Molecular FormulaC8H17F3N2
Molecular Weight198.23 g/mol
Exact Mass198.13
IUPAC Name1-N-(4,4,4-trifluorobutyl)butane-1,3-diamine
SMILESCC(N)CCNCCCC(F)(F)F
InChIInChI=1S/C8H17F3N2/c1-7(12)3-6-13-5-2-4-8(9,10)11/h7,13H,2-6,12H2,1H3
InChIKeySXGRYEBBQQXKOU-UHFFFAOYSA-N
XLogP1.66
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 51.66
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

1-N-(3,3,3-trifluoropropyl)hexane-1,5-diamine
CID 82853346
4-methyl-N-(4,4,4-trifluorobutyl)pentan-1-amine
CID 115513588
2-methyl-1-N-(5,5,5-trifluoropentyl)heptane-1,6-diamine
CID 115520367
N'-(4,4,4-trifluorobutyl)ethane-1,2-diamine
CID 115513664
N-(3-aminobutyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83059418
6-amino-2-methyl-N-(4,4,4-trifluorobutyl)heptanamide
CID 113327443
N'-(4,4,4-trifluorobutyl)propane-1,3-diamine
CID 115513666
(3S)-1-N-(3-methylbutyl)butane-1,3-diamine
CID 86664875
N',N'-di(propan-2-yl)-N-(4,4,4-trifluorobutyl)ethane-1,2-diamine
CID 115513417
4,4,4-trifluoro-N-[2-(3-methylbutoxy)ethyl]butan-1-amine
CID 115513651
3-methyl-N'-(5,5,5-trifluoropentyl)hexane-1,6-diamine
CID 115520404
N-(3,3-diethoxypropyl)-5,5,5-trifluoropentan-1-amine
CID 113327405

Frequently Asked Questions

What is the IUPAC name of 1-N-(4,4,4-trifluorobutyl)butane-1,3-diamine?
The IUPAC name of 1-N-(4,4,4-trifluorobutyl)butane-1,3-diamine (CID 115520181) is 1-N-(4,4,4-trifluorobutyl)butane-1,3-diamine.
What is the SMILES notation for 1-N-(4,4,4-trifluorobutyl)butane-1,3-diamine?
The canonical SMILES for 1-N-(4,4,4-trifluorobutyl)butane-1,3-diamine is CC(N)CCNCCCC(F)(F)F.
What is the InChIKey of 1-N-(4,4,4-trifluorobutyl)butane-1,3-diamine?
The InChIKey is SXGRYEBBQQXKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17F3N2/c1-7(12)3-6-13-5-2-4-8(9,10)11/h7,13H,2-6,12H2,1H3.
What are the key properties of 1-N-(4,4,4-trifluorobutyl)butane-1,3-diamine?
1-N-(4,4,4-trifluorobutyl)butane-1,3-diamine has a molecular weight of 198.23 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4,4,4-trifluorobutyl)butane-1,3-diamine is sourced from PubChem (CID 115520181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).