(2S)-1,1,1-trifluorobut-3-en-2-amine

C4H6F3N — CID 88945210

IUPAC(2S)-1,1,1-trifluorobut-3-en-2-amine
SMILESC=C[C@H](N)C(F)(F)F
InChIInChI=1S/C4H6F3N/c1-2-3(8)4(5,6)7/h2-3H,1,8H2/t3-/m0/s1
InChIKeyZJWJXQCEGDDRLX-VKHMYHEASA-N
MW125.09 g/mol
LogP1.06
Rot. Bonds1

About (2S)-1,1,1-trifluorobut-3-en-2-amine

(2S)-1,1,1-trifluorobut-3-en-2-amine (PubChem CID 88945210) has the molecular formula C4H6F3N and a molecular weight of 125.09 g/mol. Its IUPAC name is (2S)-1,1,1-trifluorobut-3-en-2-amine.

Molecular Properties

Compound Name(2S)-1,1,1-trifluorobut-3-en-2-amine
PubChem CID88945210
Molecular FormulaC4H6F3N
Molecular Weight125.09 g/mol
Exact Mass125.05
IUPAC Name(2S)-1,1,1-trifluorobut-3-en-2-amine
SMILESC=C[C@H](N)C(F)(F)F
InChIInChI=1S/C4H6F3N/c1-2-3(8)4(5,6)7/h2-3H,1,8H2/t3-/m0/s1
InChIKeyZJWJXQCEGDDRLX-VKHMYHEASA-N
XLogP1.06
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.09
LogP ≤ 51.06
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 (2S)-1,1,1-trifluorobut-3-en-2-amine?
The IUPAC name of (2S)-1,1,1-trifluorobut-3-en-2-amine (CID 88945210) is (2S)-1,1,1-trifluorobut-3-en-2-amine.
What is the SMILES notation for (2S)-1,1,1-trifluorobut-3-en-2-amine?
The canonical SMILES for (2S)-1,1,1-trifluorobut-3-en-2-amine is C=C[C@H](N)C(F)(F)F.
What is the InChIKey of (2S)-1,1,1-trifluorobut-3-en-2-amine?
The InChIKey is ZJWJXQCEGDDRLX-VKHMYHEASA-N. The full InChI is InChI=1S/C4H6F3N/c1-2-3(8)4(5,6)7/h2-3H,1,8H2/t3-/m0/s1.
What are the key properties of (2S)-1,1,1-trifluorobut-3-en-2-amine?
(2S)-1,1,1-trifluorobut-3-en-2-amine has a molecular weight of 125.09 g/mol, XLogP of 1.06, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1,1-trifluorobut-3-en-2-amine is sourced from PubChem (CID 88945210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).