N-[(2S)-2-(diaminomethylideneamino)pentyl]-2,2,2-trifluoroacetamide

C8H15F3N4O — CID 87652701

IUPACN-[(2S)-2-(diaminomethylideneamino)pentyl]-2,2,2-trifluoroacetamide
SMILESCCC[C@@H](CNC(=O)C(F)(F)F)N=C(N)N
InChIInChI=1S/C8H15F3N4O/c1-2-3-5(15-7(12)13)4-14-6(16)8(9,10)11/h5H,2-4H2,1H3,(H,14,16)(H4,12,13,15)/t5-/m0/s1
InChIKeyVKUIBUCWROBCKE-YFKPBYRVSA-N
MW240.23 g/mol
LogP0.11
Rot. Bonds5

About N-[(2S)-2-(diaminomethylideneamino)pentyl]-2,2,2-trifluoroacetamide

N-[(2S)-2-(diaminomethylideneamino)pentyl]-2,2,2-trifluoroacetamide (PubChem CID 87652701) has the molecular formula C8H15F3N4O and a molecular weight of 240.23 g/mol. Its IUPAC name is N-[(2S)-2-(diaminomethylideneamino)pentyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(2S)-2-(diaminomethylideneamino)pentyl]-2,2,2-trifluoroacetamide
PubChem CID87652701
Molecular FormulaC8H15F3N4O
Molecular Weight240.23 g/mol
Exact Mass240.12
IUPAC NameN-[(2S)-2-(diaminomethylideneamino)pentyl]-2,2,2-trifluoroacetamide
SMILESCCC[C@@H](CNC(=O)C(F)(F)F)N=C(N)N
InChIInChI=1S/C8H15F3N4O/c1-2-3-5(15-7(12)13)4-14-6(16)8(9,10)11/h5H,2-4H2,1H3,(H,14,16)(H4,12,13,15)/t5-/m0/s1
InChIKeyVKUIBUCWROBCKE-YFKPBYRVSA-N
XLogP0.11
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(diaminomethylideneamino)pentyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(2S)-2-(diaminomethylideneamino)pentyl]-2,2,2-trifluoroacetamide (CID 87652701) is N-[(2S)-2-(diaminomethylideneamino)pentyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(2S)-2-(diaminomethylideneamino)pentyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(2S)-2-(diaminomethylideneamino)pentyl]-2,2,2-trifluoroacetamide is CCC[C@@H](CNC(=O)C(F)(F)F)N=C(N)N.
What is the InChIKey of N-[(2S)-2-(diaminomethylideneamino)pentyl]-2,2,2-trifluoroacetamide?
The InChIKey is VKUIBUCWROBCKE-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H15F3N4O/c1-2-3-5(15-7(12)13)4-14-6(16)8(9,10)11/h5H,2-4H2,1H3,(H,14,16)(H4,12,13,15)/t5-/m0/s1.
What are the key properties of N-[(2S)-2-(diaminomethylideneamino)pentyl]-2,2,2-trifluoroacetamide?
N-[(2S)-2-(diaminomethylideneamino)pentyl]-2,2,2-trifluoroacetamide has a molecular weight of 240.23 g/mol, XLogP of 0.11, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(diaminomethylideneamino)pentyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87652701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).