4-[3-[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-methylamino]propyl]oxane-4-carbonitrile

C20H29FN2O — CID 124738366

IUPAC4-[3-[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-methylamino]propyl]oxane-4-carbonitrile
SMILESCC(C)[C@@H](c1ccc(F)cc1)N(C)CCCC1(C#N)CCOCC1
InChIInChI=1S/C20H29FN2O/c1-16(2)19(17-5-7-18(21)8-6-17)23(3)12-4-9-20(15-22)10-13-24-14-11-20/h5-8,16,19H,4,9-14H2,1-3H3/t19-/m0/s1
InChIKeyQTEFNPORNMJOEQ-IBGZPJMESA-N
MW332.46 g/mol
LogP4.56
Rot. Bonds7

About 4-[3-[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-methylamino]propyl]oxane-4-carbonitrile

4-[3-[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-methylamino]propyl]oxane-4-carbonitrile (PubChem CID 124738366) has the molecular formula C20H29FN2O and a molecular weight of 332.46 g/mol. Its IUPAC name is 4-[3-[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-methylamino]propyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[3-[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-methylamino]propyl]oxane-4-carbonitrile
PubChem CID124738366
Molecular FormulaC20H29FN2O
Molecular Weight332.46 g/mol
Exact Mass332.23
IUPAC Name4-[3-[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-methylamino]propyl]oxane-4-carbonitrile
SMILESCC(C)[C@@H](c1ccc(F)cc1)N(C)CCCC1(C#N)CCOCC1
InChIInChI=1S/C20H29FN2O/c1-16(2)19(17-5-7-18(21)8-6-17)23(3)12-4-9-20(15-22)10-13-24-14-11-20/h5-8,16,19H,4,9-14H2,1-3H3/t19-/m0/s1
InChIKeyQTEFNPORNMJOEQ-IBGZPJMESA-N
XLogP4.56
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.46
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-methylamino]propyl]oxane-4-carbonitrile?
The IUPAC name of 4-[3-[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-methylamino]propyl]oxane-4-carbonitrile (CID 124738366) is 4-[3-[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-methylamino]propyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[3-[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-methylamino]propyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[3-[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-methylamino]propyl]oxane-4-carbonitrile is CC(C)[C@@H](c1ccc(F)cc1)N(C)CCCC1(C#N)CCOCC1.
What is the InChIKey of 4-[3-[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-methylamino]propyl]oxane-4-carbonitrile?
The InChIKey is QTEFNPORNMJOEQ-IBGZPJMESA-N. The full InChI is InChI=1S/C20H29FN2O/c1-16(2)19(17-5-7-18(21)8-6-17)23(3)12-4-9-20(15-22)10-13-24-14-11-20/h5-8,16,19H,4,9-14H2,1-3H3/t19-/m0/s1.
What are the key properties of 4-[3-[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-methylamino]propyl]oxane-4-carbonitrile?
4-[3-[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-methylamino]propyl]oxane-4-carbonitrile has a molecular weight of 332.46 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-methylamino]propyl]oxane-4-carbonitrile is sourced from PubChem (CID 124738366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).