1,1,1-trifluoro-3-(methyliminomethyl)pent-2-en-2-amine

C7H11F3N2 — CID 174152874

IUPAC1,1,1-trifluoro-3-(methyliminomethyl)pent-2-en-2-amine
SMILESCCC(/C=N/C)=C(N)C(F)(F)F
InChIInChI=1S/C7H11F3N2/c1-3-5(4-12-2)6(11)7(8,9)10/h4H,3,11H2,1-2H3/b6-5?,12-4+
InChIKeyMRKYCGGLJGMADB-APXRLQHVSA-N
MW180.17 g/mol
LogP1.87
Rot. Bonds2

About 1,1,1-trifluoro-3-(methyliminomethyl)pent-2-en-2-amine

1,1,1-trifluoro-3-(methyliminomethyl)pent-2-en-2-amine (PubChem CID 174152874) has the molecular formula C7H11F3N2 and a molecular weight of 180.17 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(methyliminomethyl)pent-2-en-2-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(methyliminomethyl)pent-2-en-2-amine
PubChem CID174152874
Molecular FormulaC7H11F3N2
Molecular Weight180.17 g/mol
Exact Mass180.09
IUPAC Name1,1,1-trifluoro-3-(methyliminomethyl)pent-2-en-2-amine
SMILESCCC(/C=N/C)=C(N)C(F)(F)F
InChIInChI=1S/C7H11F3N2/c1-3-5(4-12-2)6(11)7(8,9)10/h4H,3,11H2,1-2H3/b6-5?,12-4+
InChIKeyMRKYCGGLJGMADB-APXRLQHVSA-N
XLogP1.87
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(methyliminomethyl)pent-2-en-2-amine?
The IUPAC name of 1,1,1-trifluoro-3-(methyliminomethyl)pent-2-en-2-amine (CID 174152874) is 1,1,1-trifluoro-3-(methyliminomethyl)pent-2-en-2-amine.
What is the SMILES notation for 1,1,1-trifluoro-3-(methyliminomethyl)pent-2-en-2-amine?
The canonical SMILES for 1,1,1-trifluoro-3-(methyliminomethyl)pent-2-en-2-amine is CCC(/C=N/C)=C(N)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-(methyliminomethyl)pent-2-en-2-amine?
The InChIKey is MRKYCGGLJGMADB-APXRLQHVSA-N. The full InChI is InChI=1S/C7H11F3N2/c1-3-5(4-12-2)6(11)7(8,9)10/h4H,3,11H2,1-2H3/b6-5?,12-4+.
What are the key properties of 1,1,1-trifluoro-3-(methyliminomethyl)pent-2-en-2-amine?
1,1,1-trifluoro-3-(methyliminomethyl)pent-2-en-2-amine has a molecular weight of 180.17 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(methyliminomethyl)pent-2-en-2-amine is sourced from PubChem (CID 174152874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).