N-[(Z)-(4,4,4-trifluoro-3-iminobutan-2-ylidene)amino]methanamine

C5H8F3N3 — CID 59444700

IUPACN-[(Z)-(4,4,4-trifluoro-3-iminobutan-2-ylidene)amino]methanamine
SMILES[H]/N=C(C(\C)=N/NC)/C(F)(F)F
InChIInChI=1S/C5H8F3N3/c1-3(11-10-2)4(9)5(6,7)8/h9-10H,1-2H3/b9-4+,11-3-
InChIKeyYKQYMKBYSDRFBB-JSRZTGKBSA-N
MW167.13 g/mol
LogP1.16
Rot. Bonds2

About N-[(Z)-(4,4,4-trifluoro-3-iminobutan-2-ylidene)amino]methanamine

N-[(Z)-(4,4,4-trifluoro-3-iminobutan-2-ylidene)amino]methanamine (PubChem CID 59444700) has the molecular formula C5H8F3N3 and a molecular weight of 167.13 g/mol. Its IUPAC name is N-[(Z)-(4,4,4-trifluoro-3-iminobutan-2-ylidene)amino]methanamine.

Molecular Properties

Compound NameN-[(Z)-(4,4,4-trifluoro-3-iminobutan-2-ylidene)amino]methanamine
PubChem CID59444700
Molecular FormulaC5H8F3N3
Molecular Weight167.13 g/mol
Exact Mass167.07
IUPAC NameN-[(Z)-(4,4,4-trifluoro-3-iminobutan-2-ylidene)amino]methanamine
SMILES[H]/N=C(C(\C)=N/NC)/C(F)(F)F
InChIInChI=1S/C5H8F3N3/c1-3(11-10-2)4(9)5(6,7)8/h9-10H,1-2H3/b9-4+,11-3-
InChIKeyYKQYMKBYSDRFBB-JSRZTGKBSA-N
XLogP1.16
TPSA48.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.13
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4,4,4-trifluoro-3-iminobutan-2-ylidene)amino]methanamine?
The IUPAC name of N-[(Z)-(4,4,4-trifluoro-3-iminobutan-2-ylidene)amino]methanamine (CID 59444700) is N-[(Z)-(4,4,4-trifluoro-3-iminobutan-2-ylidene)amino]methanamine.
What is the SMILES notation for N-[(Z)-(4,4,4-trifluoro-3-iminobutan-2-ylidene)amino]methanamine?
The canonical SMILES for N-[(Z)-(4,4,4-trifluoro-3-iminobutan-2-ylidene)amino]methanamine is [H]/N=C(C(\C)=N/NC)/C(F)(F)F.
What is the InChIKey of N-[(Z)-(4,4,4-trifluoro-3-iminobutan-2-ylidene)amino]methanamine?
The InChIKey is YKQYMKBYSDRFBB-JSRZTGKBSA-N. The full InChI is InChI=1S/C5H8F3N3/c1-3(11-10-2)4(9)5(6,7)8/h9-10H,1-2H3/b9-4+,11-3-.
What are the key properties of N-[(Z)-(4,4,4-trifluoro-3-iminobutan-2-ylidene)amino]methanamine?
N-[(Z)-(4,4,4-trifluoro-3-iminobutan-2-ylidene)amino]methanamine has a molecular weight of 167.13 g/mol, XLogP of 1.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(4,4,4-trifluoro-3-iminobutan-2-ylidene)amino]methanamine is sourced from PubChem (CID 59444700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).