N-[bis(4-fluorophenyl)methyl]-N-propylpropan-1-amine;1-[1-(2-methylpropyl)piperidin-2-yl]ethanone

C30H44F2N2O — CID 142080648

IUPACN-[bis(4-fluorophenyl)methyl]-N-propylpropan-1-amine;1-[1-(2-methylpropyl)piperidin-2-yl]ethanone
SMILESCC(=O)C1CCCCN1CC(C)C.CCCN(CCC)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C19H23F2N.C11H21NO/c1-3-13-22(14-4-2)19(15-5-9-17(20)10-6-15)16-7-11-18(21)12-8-16;1-9(2)8-12-7-5-4-6-11(12)10(3)13/h5-12,19H,3-4,13-14H2,1-2H3;9,11H,4-8H2,1-3H3
InChIKeyZRPHMGXJNLNMOT-UHFFFAOYSA-N
MW486.69 g/mol
LogP7.26
Rot. Bonds10

About N-[bis(4-fluorophenyl)methyl]-N-propylpropan-1-amine;1-[1-(2-methylpropyl)piperidin-2-yl]ethanone

N-[bis(4-fluorophenyl)methyl]-N-propylpropan-1-amine;1-[1-(2-methylpropyl)piperidin-2-yl]ethanone (PubChem CID 142080648) has the molecular formula C30H44F2N2O and a molecular weight of 486.69 g/mol. Its IUPAC name is N-[bis(4-fluorophenyl)methyl]-N-propylpropan-1-amine;1-[1-(2-methylpropyl)piperidin-2-yl]ethanone.

Molecular Properties

Compound NameN-[bis(4-fluorophenyl)methyl]-N-propylpropan-1-amine;1-[1-(2-methylpropyl)piperidin-2-yl]ethanone
PubChem CID142080648
Molecular FormulaC30H44F2N2O
Molecular Weight486.69 g/mol
Exact Mass486.34
IUPAC NameN-[bis(4-fluorophenyl)methyl]-N-propylpropan-1-amine;1-[1-(2-methylpropyl)piperidin-2-yl]ethanone
SMILESCC(=O)C1CCCCN1CC(C)C.CCCN(CCC)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C19H23F2N.C11H21NO/c1-3-13-22(14-4-2)19(15-5-9-17(20)10-6-15)16-7-11-18(21)12-8-16;1-9(2)8-12-7-5-4-6-11(12)10(3)13/h5-12,19H,3-4,13-14H2,1-2H3;9,11H,4-8H2,1-3H3
InChIKeyZRPHMGXJNLNMOT-UHFFFAOYSA-N
XLogP7.26
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.69
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[bis(4-fluorophenyl)methyl]-N-propylpropan-1-amine;1-[1-(2-methylpropyl)piperidin-2-yl]ethanone?
The IUPAC name of N-[bis(4-fluorophenyl)methyl]-N-propylpropan-1-amine;1-[1-(2-methylpropyl)piperidin-2-yl]ethanone (CID 142080648) is N-[bis(4-fluorophenyl)methyl]-N-propylpropan-1-amine;1-[1-(2-methylpropyl)piperidin-2-yl]ethanone.
What is the SMILES notation for N-[bis(4-fluorophenyl)methyl]-N-propylpropan-1-amine;1-[1-(2-methylpropyl)piperidin-2-yl]ethanone?
The canonical SMILES for N-[bis(4-fluorophenyl)methyl]-N-propylpropan-1-amine;1-[1-(2-methylpropyl)piperidin-2-yl]ethanone is CC(=O)C1CCCCN1CC(C)C.CCCN(CCC)C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of N-[bis(4-fluorophenyl)methyl]-N-propylpropan-1-amine;1-[1-(2-methylpropyl)piperidin-2-yl]ethanone?
The InChIKey is ZRPHMGXJNLNMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N.C11H21NO/c1-3-13-22(14-4-2)19(15-5-9-17(20)10-6-15)16-7-11-18(21)12-8-16;1-9(2)8-12-7-5-4-6-11(12)10(3)13/h5-12,19H,3-4,13-14H2,1-2H3;9,11H,4-8H2,1-3H3.
What are the key properties of N-[bis(4-fluorophenyl)methyl]-N-propylpropan-1-amine;1-[1-(2-methylpropyl)piperidin-2-yl]ethanone?
N-[bis(4-fluorophenyl)methyl]-N-propylpropan-1-amine;1-[1-(2-methylpropyl)piperidin-2-yl]ethanone has a molecular weight of 486.69 g/mol, XLogP of 7.26, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(4-fluorophenyl)methyl]-N-propylpropan-1-amine;1-[1-(2-methylpropyl)piperidin-2-yl]ethanone is sourced from PubChem (CID 142080648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).