(2-amino-4,4,4-trifluoro-3-iminobut-1-enyl)-methylazanium

C5H9F3N3+ — CID 163952323

IUPAC(2-amino-4,4,4-trifluoro-3-iminobut-1-enyl)-methylazanium
SMILES[H]/N=C(\C(N)=C[NH2+]C)C(F)(F)F
InChIInChI=1S/C5H8F3N3/c1-11-2-3(9)4(10)5(6,7)8/h2,10-11H,9H2,1H3/p+1/b3-2?,10-4+
InChIKeySAJYKFKVLCDXHV-KXWHIFKISA-O
MW168.14 g/mol
LogP-0.44
Rot. Bonds2

About (2-amino-4,4,4-trifluoro-3-iminobut-1-enyl)-methylazanium

(2-amino-4,4,4-trifluoro-3-iminobut-1-enyl)-methylazanium (PubChem CID 163952323) has the molecular formula C5H9F3N3+ and a molecular weight of 168.14 g/mol. Its IUPAC name is (2-amino-4,4,4-trifluoro-3-iminobut-1-enyl)-methylazanium.

Molecular Properties

Compound Name(2-amino-4,4,4-trifluoro-3-iminobut-1-enyl)-methylazanium
PubChem CID163952323
Molecular FormulaC5H9F3N3+
Molecular Weight168.14 g/mol
Exact Mass168.07
IUPAC Name(2-amino-4,4,4-trifluoro-3-iminobut-1-enyl)-methylazanium
SMILES[H]/N=C(\C(N)=C[NH2+]C)C(F)(F)F
InChIInChI=1S/C5H8F3N3/c1-11-2-3(9)4(10)5(6,7)8/h2,10-11H,9H2,1H3/p+1/b3-2?,10-4+
InChIKeySAJYKFKVLCDXHV-KXWHIFKISA-O
XLogP-0.44
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.14
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4,4,4-trifluoro-2-(propan-2-ylideneamino)but-1-en-1-amine
CID 90066862
ethyl-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]azanium
CID 142308476
(E)-4,4,4-trifluoro-3-methyliminobut-1-ene-1,2-diamine
CID 169213382
(E)-4,4,4-trifluoro-3-propan-2-yliminobut-1-ene-1,2-diamine
CID 169213599
3-(2-Fluoroethylimino)but-1-ene-1,2-diamine
CID 173852202
4,4,4-Trifluoro-3-methyliminobut-1-ene-1,2-diamine
CID 174139106
4,4,4-Trifluoro-3-propan-2-yliminobut-1-ene-1,2-diamine
CID 174139154
(E)-4,4-difluoro-3-methyliminobut-1-ene-1,2-diamine
CID 156818561
(E)-4,4-difluoro-3-methyliminobut-1-ene-1,2-diamine;ethane
CID 156818560

Frequently Asked Questions

What is the IUPAC name of (2-amino-4,4,4-trifluoro-3-iminobut-1-enyl)-methylazanium?
The IUPAC name of (2-amino-4,4,4-trifluoro-3-iminobut-1-enyl)-methylazanium (CID 163952323) is (2-amino-4,4,4-trifluoro-3-iminobut-1-enyl)-methylazanium.
What is the SMILES notation for (2-amino-4,4,4-trifluoro-3-iminobut-1-enyl)-methylazanium?
The canonical SMILES for (2-amino-4,4,4-trifluoro-3-iminobut-1-enyl)-methylazanium is [H]/N=C(\C(N)=C[NH2+]C)C(F)(F)F.
What is the InChIKey of (2-amino-4,4,4-trifluoro-3-iminobut-1-enyl)-methylazanium?
The InChIKey is SAJYKFKVLCDXHV-KXWHIFKISA-O. The full InChI is InChI=1S/C5H8F3N3/c1-11-2-3(9)4(10)5(6,7)8/h2,10-11H,9H2,1H3/p+1/b3-2?,10-4+.
What are the key properties of (2-amino-4,4,4-trifluoro-3-iminobut-1-enyl)-methylazanium?
(2-amino-4,4,4-trifluoro-3-iminobut-1-enyl)-methylazanium has a molecular weight of 168.14 g/mol, XLogP of -0.44, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4,4,4-trifluoro-3-iminobut-1-enyl)-methylazanium is sourced from PubChem (CID 163952323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).