3-[benzyl(tert-butyl)amino]-1-(4-fluorophenyl)propan-1-one

C20H24FNO — CID 46231400

IUPAC3-[benzyl(tert-butyl)amino]-1-(4-fluorophenyl)propan-1-one
SMILESCC(C)(C)N(CCC(=O)c1ccc(F)cc1)Cc1ccccc1
InChIInChI=1S/C20H24FNO/c1-20(2,3)22(15-16-7-5-4-6-8-16)14-13-19(23)17-9-11-18(21)12-10-17/h4-12H,13-15H2,1-3H3
InChIKeyPYVRZRBHFLPHBT-UHFFFAOYSA-N
MW313.42 g/mol
LogP4.70
Rot. Bonds6

About 3-[benzyl(tert-butyl)amino]-1-(4-fluorophenyl)propan-1-one

3-[benzyl(tert-butyl)amino]-1-(4-fluorophenyl)propan-1-one (PubChem CID 46231400) has the molecular formula C20H24FNO and a molecular weight of 313.42 g/mol. Its IUPAC name is 3-[benzyl(tert-butyl)amino]-1-(4-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name3-[benzyl(tert-butyl)amino]-1-(4-fluorophenyl)propan-1-one
PubChem CID46231400
Molecular FormulaC20H24FNO
Molecular Weight313.42 g/mol
Exact Mass313.18
IUPAC Name3-[benzyl(tert-butyl)amino]-1-(4-fluorophenyl)propan-1-one
SMILESCC(C)(C)N(CCC(=O)c1ccc(F)cc1)Cc1ccccc1
InChIInChI=1S/C20H24FNO/c1-20(2,3)22(15-16-7-5-4-6-8-16)14-13-19(23)17-9-11-18(21)12-10-17/h4-12H,13-15H2,1-3H3
InChIKeyPYVRZRBHFLPHBT-UHFFFAOYSA-N
XLogP4.70
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Melperone
CID 15387
Melperone hydrochloride
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3-[Methyl(3-oxo-3-phenylpropyl)amino]-1-phenylpropan-1-one
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CID 875986
2-Propen-1-one, 2-((dimethylamino)methyl)-1-phenyl-, hydrochloride
CID 3063374
Primaperone
CID 14641
Alpha-D2PV
CID 33957
(4-Benzylpiperidin-1-yl)(2-fluorophenyl)methanone
CID 667749
1-Benzyl-4-(4-oxo-4-phenylbutyl)piperidine Hydrochloride
CID 14553361
4-benzoyl-N,N-diethylbenzamide
CID 755990
N,N-dibenzyl-2,6-difluorobenzamide
CID 2321718
3-(Diethylamino)-4'-fluoropropiophenone hydrochloride
CID 12644971

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(tert-butyl)amino]-1-(4-fluorophenyl)propan-1-one?
The IUPAC name of 3-[benzyl(tert-butyl)amino]-1-(4-fluorophenyl)propan-1-one (CID 46231400) is 3-[benzyl(tert-butyl)amino]-1-(4-fluorophenyl)propan-1-one.
What is the SMILES notation for 3-[benzyl(tert-butyl)amino]-1-(4-fluorophenyl)propan-1-one?
The canonical SMILES for 3-[benzyl(tert-butyl)amino]-1-(4-fluorophenyl)propan-1-one is CC(C)(C)N(CCC(=O)c1ccc(F)cc1)Cc1ccccc1.
What is the InChIKey of 3-[benzyl(tert-butyl)amino]-1-(4-fluorophenyl)propan-1-one?
The InChIKey is PYVRZRBHFLPHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO/c1-20(2,3)22(15-16-7-5-4-6-8-16)14-13-19(23)17-9-11-18(21)12-10-17/h4-12H,13-15H2,1-3H3.
What are the key properties of 3-[benzyl(tert-butyl)amino]-1-(4-fluorophenyl)propan-1-one?
3-[benzyl(tert-butyl)amino]-1-(4-fluorophenyl)propan-1-one has a molecular weight of 313.42 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(tert-butyl)amino]-1-(4-fluorophenyl)propan-1-one is sourced from PubChem (CID 46231400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).