(Z)-1-(N-amino-2,4,5-trifluoroanilino)but-1-en-2-amine

C10H12F3N3 — CID 178126361

IUPAC(Z)-1-(N-amino-2,4,5-trifluoroanilino)but-1-en-2-amine
SMILESCC/C(N)=C/N(N)c1cc(F)c(F)cc1F
InChIInChI=1S/C10H12F3N3/c1-2-6(14)5-16(15)10-4-8(12)7(11)3-9(10)13/h3-5H,2,14-15H2,1H3/b6-5-
InChIKeyBQYKHSFLJVDRQW-WAYWQWQTSA-N
MW231.22 g/mol
LogP1.99
Rot. Bonds3

About (Z)-1-(N-amino-2,4,5-trifluoroanilino)but-1-en-2-amine

(Z)-1-(N-amino-2,4,5-trifluoroanilino)but-1-en-2-amine (PubChem CID 178126361) has the molecular formula C10H12F3N3 and a molecular weight of 231.22 g/mol. Its IUPAC name is (Z)-1-(N-amino-2,4,5-trifluoroanilino)but-1-en-2-amine.

Molecular Properties

Compound Name(Z)-1-(N-amino-2,4,5-trifluoroanilino)but-1-en-2-amine
PubChem CID178126361
Molecular FormulaC10H12F3N3
Molecular Weight231.22 g/mol
Exact Mass231.10
IUPAC Name(Z)-1-(N-amino-2,4,5-trifluoroanilino)but-1-en-2-amine
SMILESCC/C(N)=C/N(N)c1cc(F)c(F)cc1F
InChIInChI=1S/C10H12F3N3/c1-2-6(14)5-16(15)10-4-8(12)7(11)3-9(10)13/h3-5H,2,14-15H2,1H3/b6-5-
InChIKeyBQYKHSFLJVDRQW-WAYWQWQTSA-N
XLogP1.99
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 (Z)-1-(N-amino-2,4,5-trifluoroanilino)but-1-en-2-amine?
The IUPAC name of (Z)-1-(N-amino-2,4,5-trifluoroanilino)but-1-en-2-amine (CID 178126361) is (Z)-1-(N-amino-2,4,5-trifluoroanilino)but-1-en-2-amine.
What is the SMILES notation for (Z)-1-(N-amino-2,4,5-trifluoroanilino)but-1-en-2-amine?
The canonical SMILES for (Z)-1-(N-amino-2,4,5-trifluoroanilino)but-1-en-2-amine is CC/C(N)=C/N(N)c1cc(F)c(F)cc1F.
What is the InChIKey of (Z)-1-(N-amino-2,4,5-trifluoroanilino)but-1-en-2-amine?
The InChIKey is BQYKHSFLJVDRQW-WAYWQWQTSA-N. The full InChI is InChI=1S/C10H12F3N3/c1-2-6(14)5-16(15)10-4-8(12)7(11)3-9(10)13/h3-5H,2,14-15H2,1H3/b6-5-.
What are the key properties of (Z)-1-(N-amino-2,4,5-trifluoroanilino)but-1-en-2-amine?
(Z)-1-(N-amino-2,4,5-trifluoroanilino)but-1-en-2-amine has a molecular weight of 231.22 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(N-amino-2,4,5-trifluoroanilino)but-1-en-2-amine is sourced from PubChem (CID 178126361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).