N-[4-[[(3R)-3-aminobutyl]amino]butyl]-2,2,2-trifluoroacetamide

C10H20F3N3O — CID 21308388

IUPACN-[4-[[(3R)-3-aminobutyl]amino]butyl]-2,2,2-trifluoroacetamide
SMILESC[C@@H](N)CCNCCCCNC(=O)C(F)(F)F
InChIInChI=1S/C10H20F3N3O/c1-8(14)4-7-15-5-2-3-6-16-9(17)10(11,12)13/h8,15H,2-7,14H2,1H3,(H,16,17)/t8-/m1/s1
InChIKeyPTKBONNXQHBVIV-MRVPVSSYSA-N
MW255.28 g/mol
LogP0.77
Rot. Bonds8

About N-[4-[[(3R)-3-aminobutyl]amino]butyl]-2,2,2-trifluoroacetamide

N-[4-[[(3R)-3-aminobutyl]amino]butyl]-2,2,2-trifluoroacetamide (PubChem CID 21308388) has the molecular formula C10H20F3N3O and a molecular weight of 255.28 g/mol. Its IUPAC name is N-[4-[[(3R)-3-aminobutyl]amino]butyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-[[(3R)-3-aminobutyl]amino]butyl]-2,2,2-trifluoroacetamide
PubChem CID21308388
Molecular FormulaC10H20F3N3O
Molecular Weight255.28 g/mol
Exact Mass255.16
IUPAC NameN-[4-[[(3R)-3-aminobutyl]amino]butyl]-2,2,2-trifluoroacetamide
SMILESC[C@@H](N)CCNCCCCNC(=O)C(F)(F)F
InChIInChI=1S/C10H20F3N3O/c1-8(14)4-7-15-5-2-3-6-16-9(17)10(11,12)13/h8,15H,2-7,14H2,1H3,(H,16,17)/t8-/m1/s1
InChIKeyPTKBONNXQHBVIV-MRVPVSSYSA-N
XLogP0.77
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N8-Acetylspermidine
CID 123689
N1-Acetylspermidine
CID 496
2,2,2-trifluoro-N-[3-[4-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]butylamino]propyl]acetamide
CID 388776
2,2,2-Trifluoro-N-isopropylacetamide
CID 2305253
N(1)-acetylspermidinium(2+)
CID 25203502
N-Butyltrifluoroacetamide
CID 283366
N-(2-Butyl)heptafluorobutyramide
CID 617516
N-[3-(dimethylamino)propyl]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 5094771
2,2,2-trifluoro-N-[4-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]butyl]acetamide
CID 389609
N-Trifluoroacetyl-2-octylamine
CID 529469
Acetamide, 2,2,2-trifluoro-N-(1-methylbutyl)-
CID 587691
N(8)-acetylspermidinium(2+)
CID 25201125

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3R)-3-aminobutyl]amino]butyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-[[(3R)-3-aminobutyl]amino]butyl]-2,2,2-trifluoroacetamide (CID 21308388) is N-[4-[[(3R)-3-aminobutyl]amino]butyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-[[(3R)-3-aminobutyl]amino]butyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-[[(3R)-3-aminobutyl]amino]butyl]-2,2,2-trifluoroacetamide is C[C@@H](N)CCNCCCCNC(=O)C(F)(F)F.
What is the InChIKey of N-[4-[[(3R)-3-aminobutyl]amino]butyl]-2,2,2-trifluoroacetamide?
The InChIKey is PTKBONNXQHBVIV-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H20F3N3O/c1-8(14)4-7-15-5-2-3-6-16-9(17)10(11,12)13/h8,15H,2-7,14H2,1H3,(H,16,17)/t8-/m1/s1.
What are the key properties of N-[4-[[(3R)-3-aminobutyl]amino]butyl]-2,2,2-trifluoroacetamide?
N-[4-[[(3R)-3-aminobutyl]amino]butyl]-2,2,2-trifluoroacetamide has a molecular weight of 255.28 g/mol, XLogP of 0.77, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3R)-3-aminobutyl]amino]butyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 21308388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).