2,2-difluoro-1-phenyl-N-propan-2-ylbutan-1-imine

C13H17F2N — CID 101419530

IUPAC2,2-difluoro-1-phenyl-N-propan-2-ylbutan-1-imine
SMILESCCC(F)(F)/C(=N/C(C)C)c1ccccc1
InChIInChI=1S/C13H17F2N/c1-4-13(14,15)12(16-10(2)3)11-8-6-5-7-9-11/h5-10H,4H2,1-3H3/b16-12+
InChIKeyPCNVAECPLVULRP-FOWTUZBSSA-N
MW225.28 g/mol
LogP3.93
Rot. Bonds4

About 2,2-difluoro-1-phenyl-N-propan-2-ylbutan-1-imine

2,2-difluoro-1-phenyl-N-propan-2-ylbutan-1-imine (PubChem CID 101419530) has the molecular formula C13H17F2N and a molecular weight of 225.28 g/mol. Its IUPAC name is 2,2-difluoro-1-phenyl-N-propan-2-ylbutan-1-imine.

Molecular Properties

Compound Name2,2-difluoro-1-phenyl-N-propan-2-ylbutan-1-imine
PubChem CID101419530
Molecular FormulaC13H17F2N
Molecular Weight225.28 g/mol
Exact Mass225.13
IUPAC Name2,2-difluoro-1-phenyl-N-propan-2-ylbutan-1-imine
SMILESCCC(F)(F)/C(=N/C(C)C)c1ccccc1
InChIInChI=1S/C13H17F2N/c1-4-13(14,15)12(16-10(2)3)11-8-6-5-7-9-11/h5-10H,4H2,1-3H3/b16-12+
InChIKeyPCNVAECPLVULRP-FOWTUZBSSA-N
XLogP3.93
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.28
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Methanamine, N-(phenylmethylene)-
CID 73954
2-Propanamine, N-(phenylmethylene)-
CID 95962
Ethanamine, N-(phenylmethylene)-
CID 111239
2-Methyl-N-(phenylmethylene)-2-propanamine
CID 111240
2-(3-Fluorophenyl)-3,4,5,6-tetrahydro-pyridine
CID 12009050
N-Benzylidenepropylamine
CID 250250
Pyrazine, 2,3-dihydro-5,6-diphenyl-2-methyl-
CID 98291
5-phenyl-3,4-dihydro-2H-pyrrole
CID 261893
Benzhydrylidene methylamine
CID 576539
5-(2,5-difluorophenyl)-3,4-dihydro-2H-pyrrole
CID 58335726
2,2,2-Trifluoro-1-phenylethan-1-imine
CID 12219781
1,2-Ethanediamine, N,N'-bis(1-phenylethylidene)-, (E,E)-
CID 11414406

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-phenyl-N-propan-2-ylbutan-1-imine?
The IUPAC name of 2,2-difluoro-1-phenyl-N-propan-2-ylbutan-1-imine (CID 101419530) is 2,2-difluoro-1-phenyl-N-propan-2-ylbutan-1-imine.
What is the SMILES notation for 2,2-difluoro-1-phenyl-N-propan-2-ylbutan-1-imine?
The canonical SMILES for 2,2-difluoro-1-phenyl-N-propan-2-ylbutan-1-imine is CCC(F)(F)/C(=N/C(C)C)c1ccccc1.
What is the InChIKey of 2,2-difluoro-1-phenyl-N-propan-2-ylbutan-1-imine?
The InChIKey is PCNVAECPLVULRP-FOWTUZBSSA-N. The full InChI is InChI=1S/C13H17F2N/c1-4-13(14,15)12(16-10(2)3)11-8-6-5-7-9-11/h5-10H,4H2,1-3H3/b16-12+.
What are the key properties of 2,2-difluoro-1-phenyl-N-propan-2-ylbutan-1-imine?
2,2-difluoro-1-phenyl-N-propan-2-ylbutan-1-imine has a molecular weight of 225.28 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-phenyl-N-propan-2-ylbutan-1-imine is sourced from PubChem (CID 101419530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).