4,4,4-trifluorobut-2-en-1-amine;hydrochloride

C4H7ClF3N — CID 87954639

IUPAC4,4,4-trifluorobut-2-en-1-amine;hydrochloride
SMILESCl.NCC=CC(F)(F)F
InChIInChI=1S/C4H6F3N.ClH/c5-4(6,7)2-1-3-8;/h1-2H,3,8H2;1H
InChIKeyDTTLOGWVWQUQJA-UHFFFAOYSA-N
MW161.55 g/mol
LogP1.49
Rot. Bonds1

About 4,4,4-trifluorobut-2-en-1-amine;hydrochloride

4,4,4-trifluorobut-2-en-1-amine;hydrochloride (PubChem CID 87954639) has the molecular formula C4H7ClF3N and a molecular weight of 161.55 g/mol. Its IUPAC name is 4,4,4-trifluorobut-2-en-1-amine;hydrochloride.

Molecular Properties

Compound Name4,4,4-trifluorobut-2-en-1-amine;hydrochloride
PubChem CID87954639
Molecular FormulaC4H7ClF3N
Molecular Weight161.55 g/mol
Exact Mass161.02
IUPAC Name4,4,4-trifluorobut-2-en-1-amine;hydrochloride
SMILESCl.NCC=CC(F)(F)F
InChIInChI=1S/C4H6F3N.ClH/c5-4(6,7)2-1-3-8;/h1-2H,3,8H2;1H
InChIKeyDTTLOGWVWQUQJA-UHFFFAOYSA-N
XLogP1.49
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.55
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluorobut-2-en-1-amine;hydrochloride?
The IUPAC name of 4,4,4-trifluorobut-2-en-1-amine;hydrochloride (CID 87954639) is 4,4,4-trifluorobut-2-en-1-amine;hydrochloride.
What is the SMILES notation for 4,4,4-trifluorobut-2-en-1-amine;hydrochloride?
The canonical SMILES for 4,4,4-trifluorobut-2-en-1-amine;hydrochloride is Cl.NCC=CC(F)(F)F.
What is the InChIKey of 4,4,4-trifluorobut-2-en-1-amine;hydrochloride?
The InChIKey is DTTLOGWVWQUQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6F3N.ClH/c5-4(6,7)2-1-3-8;/h1-2H,3,8H2;1H.
What are the key properties of 4,4,4-trifluorobut-2-en-1-amine;hydrochloride?
4,4,4-trifluorobut-2-en-1-amine;hydrochloride has a molecular weight of 161.55 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluorobut-2-en-1-amine;hydrochloride is sourced from PubChem (CID 87954639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).