N-[3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propyl]-1-phenylmethanimine

C23H28FNO — CID 3693308

IUPACN-[3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propyl]-1-phenylmethanimine
SMILESCC1(C)CC(C(CC/N=C/c2ccccc2)c2ccc(F)cc2)CCO1
InChIInChI=1S/C23H28FNO/c1-23(2)16-20(13-15-26-23)22(19-8-10-21(24)11-9-19)12-14-25-17-18-6-4-3-5-7-18/h3-11,17,20,22H,12-16H2,1-2H3/b25-17+
InChIKeyWDBMCHUCIZNYQQ-KOEQRZSOSA-N
MW353.48 g/mol
LogP5.62
Rot. Bonds6

About N-[3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propyl]-1-phenylmethanimine

N-[3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propyl]-1-phenylmethanimine (PubChem CID 3693308) has the molecular formula C23H28FNO and a molecular weight of 353.48 g/mol. Its IUPAC name is N-[3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propyl]-1-phenylmethanimine.

Molecular Properties

Compound NameN-[3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propyl]-1-phenylmethanimine
PubChem CID3693308
Molecular FormulaC23H28FNO
Molecular Weight353.48 g/mol
Exact Mass353.22
IUPAC NameN-[3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propyl]-1-phenylmethanimine
SMILESCC1(C)CC(C(CC/N=C/c2ccccc2)c2ccc(F)cc2)CCO1
InChIInChI=1S/C23H28FNO/c1-23(2)16-20(13-15-26-23)22(19-8-10-21(24)11-9-19)12-14-25-17-18-6-4-3-5-7-18/h3-11,17,20,22H,12-16H2,1-2H3/b25-17+
InChIKeyWDBMCHUCIZNYQQ-KOEQRZSOSA-N
XLogP5.62
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.48
LogP ≤ 55.62
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-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propyl]-1-phenylmethanimine?
The IUPAC name of N-[3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propyl]-1-phenylmethanimine (CID 3693308) is N-[3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propyl]-1-phenylmethanimine.
What is the SMILES notation for N-[3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propyl]-1-phenylmethanimine?
The canonical SMILES for N-[3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propyl]-1-phenylmethanimine is CC1(C)CC(C(CC/N=C/c2ccccc2)c2ccc(F)cc2)CCO1.
What is the InChIKey of N-[3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propyl]-1-phenylmethanimine?
The InChIKey is WDBMCHUCIZNYQQ-KOEQRZSOSA-N. The full InChI is InChI=1S/C23H28FNO/c1-23(2)16-20(13-15-26-23)22(19-8-10-21(24)11-9-19)12-14-25-17-18-6-4-3-5-7-18/h3-11,17,20,22H,12-16H2,1-2H3/b25-17+.
What are the key properties of N-[3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propyl]-1-phenylmethanimine?
N-[3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propyl]-1-phenylmethanimine has a molecular weight of 353.48 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propyl]-1-phenylmethanimine is sourced from PubChem (CID 3693308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).