N-(3,3-dimethylbutyl)-1-[3-fluoro-2-(3-fluoropyrrolidin-1-yl)phenyl]methanimine

C17H24F2N2 — CID 67276676

IUPACN-(3,3-dimethylbutyl)-1-[3-fluoro-2-(3-fluoropyrrolidin-1-yl)phenyl]methanimine
SMILESCC(C)(C)CC/N=C/c1cccc(F)c1N1CCC(F)C1
InChIInChI=1S/C17H24F2N2/c1-17(2,3)8-9-20-11-13-5-4-6-15(19)16(13)21-10-7-14(18)12-21/h4-6,11,14H,7-10,12H2,1-3H3/b20-11+
InChIKeyYQXLTQPKJFZGSZ-RGVLZGJSSA-N
MW294.39 g/mol
LogP4.23
Rot. Bonds4

About N-(3,3-dimethylbutyl)-1-[3-fluoro-2-(3-fluoropyrrolidin-1-yl)phenyl]methanimine

N-(3,3-dimethylbutyl)-1-[3-fluoro-2-(3-fluoropyrrolidin-1-yl)phenyl]methanimine (PubChem CID 67276676) has the molecular formula C17H24F2N2 and a molecular weight of 294.39 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-1-[3-fluoro-2-(3-fluoropyrrolidin-1-yl)phenyl]methanimine.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-1-[3-fluoro-2-(3-fluoropyrrolidin-1-yl)phenyl]methanimine
PubChem CID67276676
Molecular FormulaC17H24F2N2
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC NameN-(3,3-dimethylbutyl)-1-[3-fluoro-2-(3-fluoropyrrolidin-1-yl)phenyl]methanimine
SMILESCC(C)(C)CC/N=C/c1cccc(F)c1N1CCC(F)C1
InChIInChI=1S/C17H24F2N2/c1-17(2,3)8-9-20-11-13-5-4-6-15(19)16(13)21-10-7-14(18)12-21/h4-6,11,14H,7-10,12H2,1-3H3/b20-11+
InChIKeyYQXLTQPKJFZGSZ-RGVLZGJSSA-N
XLogP4.23
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 N-(3,3-dimethylbutyl)-1-[3-fluoro-2-(3-fluoropyrrolidin-1-yl)phenyl]methanimine?
The IUPAC name of N-(3,3-dimethylbutyl)-1-[3-fluoro-2-(3-fluoropyrrolidin-1-yl)phenyl]methanimine (CID 67276676) is N-(3,3-dimethylbutyl)-1-[3-fluoro-2-(3-fluoropyrrolidin-1-yl)phenyl]methanimine.
What is the SMILES notation for N-(3,3-dimethylbutyl)-1-[3-fluoro-2-(3-fluoropyrrolidin-1-yl)phenyl]methanimine?
The canonical SMILES for N-(3,3-dimethylbutyl)-1-[3-fluoro-2-(3-fluoropyrrolidin-1-yl)phenyl]methanimine is CC(C)(C)CC/N=C/c1cccc(F)c1N1CCC(F)C1.
What is the InChIKey of N-(3,3-dimethylbutyl)-1-[3-fluoro-2-(3-fluoropyrrolidin-1-yl)phenyl]methanimine?
The InChIKey is YQXLTQPKJFZGSZ-RGVLZGJSSA-N. The full InChI is InChI=1S/C17H24F2N2/c1-17(2,3)8-9-20-11-13-5-4-6-15(19)16(13)21-10-7-14(18)12-21/h4-6,11,14H,7-10,12H2,1-3H3/b20-11+.
What are the key properties of N-(3,3-dimethylbutyl)-1-[3-fluoro-2-(3-fluoropyrrolidin-1-yl)phenyl]methanimine?
N-(3,3-dimethylbutyl)-1-[3-fluoro-2-(3-fluoropyrrolidin-1-yl)phenyl]methanimine has a molecular weight of 294.39 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-1-[3-fluoro-2-(3-fluoropyrrolidin-1-yl)phenyl]methanimine is sourced from PubChem (CID 67276676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).