1,1,1-trifluoro-4-phenylbutan-2-imine

C10H10F3N — CID 87498713

IUPAC1,1,1-trifluoro-4-phenylbutan-2-imine
SMILES[H]/N=C(\CCc1ccccc1)C(F)(F)F
InChIInChI=1S/C10H10F3N/c11-10(12,13)9(14)7-6-8-4-2-1-3-5-8/h1-5,14H,6-7H2/b14-9+
InChIKeyBEULYLTYLXVWBF-NTEUORMPSA-N
MW201.19 g/mol
LogP3.20
Rot. Bonds3

About 1,1,1-trifluoro-4-phenylbutan-2-imine

1,1,1-trifluoro-4-phenylbutan-2-imine (PubChem CID 87498713) has the molecular formula C10H10F3N and a molecular weight of 201.19 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-phenylbutan-2-imine.

Molecular Properties

Compound Name1,1,1-trifluoro-4-phenylbutan-2-imine
PubChem CID87498713
Molecular FormulaC10H10F3N
Molecular Weight201.19 g/mol
Exact Mass201.08
IUPAC Name1,1,1-trifluoro-4-phenylbutan-2-imine
SMILES[H]/N=C(\CCc1ccccc1)C(F)(F)F
InChIInChI=1S/C10H10F3N/c11-10(12,13)9(14)7-6-8-4-2-1-3-5-8/h1-5,14H,6-7H2/b14-9+
InChIKeyBEULYLTYLXVWBF-NTEUORMPSA-N
XLogP3.20
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.19
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-4-phenylbutan-2-imine?
The IUPAC name of 1,1,1-trifluoro-4-phenylbutan-2-imine (CID 87498713) is 1,1,1-trifluoro-4-phenylbutan-2-imine.
What is the SMILES notation for 1,1,1-trifluoro-4-phenylbutan-2-imine?
The canonical SMILES for 1,1,1-trifluoro-4-phenylbutan-2-imine is [H]/N=C(\CCc1ccccc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-phenylbutan-2-imine?
The InChIKey is BEULYLTYLXVWBF-NTEUORMPSA-N. The full InChI is InChI=1S/C10H10F3N/c11-10(12,13)9(14)7-6-8-4-2-1-3-5-8/h1-5,14H,6-7H2/b14-9+.
What are the key properties of 1,1,1-trifluoro-4-phenylbutan-2-imine?
1,1,1-trifluoro-4-phenylbutan-2-imine has a molecular weight of 201.19 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-phenylbutan-2-imine is sourced from PubChem (CID 87498713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).