1,1,1-trifluoro-N-[(1S)-1-phenylethyl]pent-4-en-2-imine

C13H14F3N — CID 87524174

IUPAC1,1,1-trifluoro-N-[(1S)-1-phenylethyl]pent-4-en-2-imine
SMILESC=CC/C(=N\[C@@H](C)c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H14F3N/c1-3-7-12(13(14,15)16)17-10(2)11-8-5-4-6-9-11/h3-6,8-10H,1,7H2,2H3/b17-12+/t10-/m0/s1
InChIKeyFLNQKFAEPIQMBE-MFGFFKQHSA-N
MW241.26 g/mol
LogP4.33
Rot. Bonds4

About 1,1,1-trifluoro-N-[(1S)-1-phenylethyl]pent-4-en-2-imine

1,1,1-trifluoro-N-[(1S)-1-phenylethyl]pent-4-en-2-imine (PubChem CID 87524174) has the molecular formula C13H14F3N and a molecular weight of 241.26 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[(1S)-1-phenylethyl]pent-4-en-2-imine.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[(1S)-1-phenylethyl]pent-4-en-2-imine
PubChem CID87524174
Molecular FormulaC13H14F3N
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name1,1,1-trifluoro-N-[(1S)-1-phenylethyl]pent-4-en-2-imine
SMILESC=CC/C(=N\[C@@H](C)c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H14F3N/c1-3-7-12(13(14,15)16)17-10(2)11-8-5-4-6-9-11/h3-6,8-10H,1,7H2,2H3/b17-12+/t10-/m0/s1
InChIKeyFLNQKFAEPIQMBE-MFGFFKQHSA-N
XLogP4.33
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[(1S)-1-phenylethyl]pent-4-en-2-imine?
The IUPAC name of 1,1,1-trifluoro-N-[(1S)-1-phenylethyl]pent-4-en-2-imine (CID 87524174) is 1,1,1-trifluoro-N-[(1S)-1-phenylethyl]pent-4-en-2-imine.
What is the SMILES notation for 1,1,1-trifluoro-N-[(1S)-1-phenylethyl]pent-4-en-2-imine?
The canonical SMILES for 1,1,1-trifluoro-N-[(1S)-1-phenylethyl]pent-4-en-2-imine is C=CC/C(=N\[C@@H](C)c1ccccc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[(1S)-1-phenylethyl]pent-4-en-2-imine?
The InChIKey is FLNQKFAEPIQMBE-MFGFFKQHSA-N. The full InChI is InChI=1S/C13H14F3N/c1-3-7-12(13(14,15)16)17-10(2)11-8-5-4-6-9-11/h3-6,8-10H,1,7H2,2H3/b17-12+/t10-/m0/s1.
What are the key properties of 1,1,1-trifluoro-N-[(1S)-1-phenylethyl]pent-4-en-2-imine?
1,1,1-trifluoro-N-[(1S)-1-phenylethyl]pent-4-en-2-imine has a molecular weight of 241.26 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[(1S)-1-phenylethyl]pent-4-en-2-imine is sourced from PubChem (CID 87524174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).