1-[5-[(1-cyclobutylethylamino)methyl]-3-[difluoro(phosphanyl)methyl]-2-ethylphenyl]propan-1-one

C19H28F2NOP — CID 172589008

IUPAC1-[5-[(1-cyclobutylethylamino)methyl]-3-[difluoro(phosphanyl)methyl]-2-ethylphenyl]propan-1-one
SMILESCCC(=O)c1cc(CNC(C)C2CCC2)cc(C(F)(F)P)c1CC
InChIInChI=1S/C19H28F2NOP/c1-4-15-16(18(23)5-2)9-13(10-17(15)19(20,21)24)11-22-12(3)14-7-6-8-14/h9-10,12,14,22H,4-8,11,24H2,1-3H3
InChIKeyHIYGCDNYLCGYCO-UHFFFAOYSA-N
MW355.41 g/mol
LogP5.04
Rot. Bonds8

About 1-[5-[(1-cyclobutylethylamino)methyl]-3-[difluoro(phosphanyl)methyl]-2-ethylphenyl]propan-1-one

1-[5-[(1-cyclobutylethylamino)methyl]-3-[difluoro(phosphanyl)methyl]-2-ethylphenyl]propan-1-one (PubChem CID 172589008) has the molecular formula C19H28F2NOP and a molecular weight of 355.41 g/mol. Its IUPAC name is 1-[5-[(1-cyclobutylethylamino)methyl]-3-[difluoro(phosphanyl)methyl]-2-ethylphenyl]propan-1-one.

Molecular Properties

Compound Name1-[5-[(1-cyclobutylethylamino)methyl]-3-[difluoro(phosphanyl)methyl]-2-ethylphenyl]propan-1-one
PubChem CID172589008
Molecular FormulaC19H28F2NOP
Molecular Weight355.41 g/mol
Exact Mass355.19
IUPAC Name1-[5-[(1-cyclobutylethylamino)methyl]-3-[difluoro(phosphanyl)methyl]-2-ethylphenyl]propan-1-one
SMILESCCC(=O)c1cc(CNC(C)C2CCC2)cc(C(F)(F)P)c1CC
InChIInChI=1S/C19H28F2NOP/c1-4-15-16(18(23)5-2)9-13(10-17(15)19(20,21)24)11-22-12(3)14-7-6-8-14/h9-10,12,14,22H,4-8,11,24H2,1-3H3
InChIKeyHIYGCDNYLCGYCO-UHFFFAOYSA-N
XLogP5.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.41
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-[5-[1-(cyclobutylmethylamino)ethyl]-3-[difluoro(phosphanyl)methyl]-2-ethylphenyl]propan-1-one
CID 172589090
1-[5-[(cyclobutylmethylamino)methyl]-3-(1,1-difluoroethyl)-2-ethylphenyl]butan-1-one
CID 172588988
(1R)-1-cyclopentyl-N-[(3,5-dimethylphenyl)methyl]ethanamine
CID 81395487
(1S)-1-cyclopentyl-N-[(3,5-dimethylphenyl)methyl]ethanamine
CID 81386110
4-[[[(1R)-1-cyclopentylethyl]amino]methyl]-2,6-difluorophenol
CID 81394254
(1S)-1-cyclohexyl-N-[(3,5-difluorophenyl)methyl]ethanamine
CID 105403256
1-cyclohexyl-N-[(3,5-dichlorophenyl)methyl]ethanamine
CID 63478348
(1S)-1-cyclopentyl-N-[(4-ethylphenyl)methyl]ethanamine
CID 81386101
4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoic acid
CID 106700240
(1R)-1-cyclohexyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine
CID 81384303
4-[[[(1R)-1-cycloheptylethyl]amino]methyl]benzoic acid
CID 81389676
4-(2-chlorobutyl)-2-cyclopropyl-6-methylpyridine;1-[5-[(1-cyclobutylethylamino)methyl]-2,3-diethylphenyl]butan-1-one;ethane;(Z)-N-[(Z)-ethylideneamino]ethanimine;propane
CID 172589000

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(1-cyclobutylethylamino)methyl]-3-[difluoro(phosphanyl)methyl]-2-ethylphenyl]propan-1-one?
The IUPAC name of 1-[5-[(1-cyclobutylethylamino)methyl]-3-[difluoro(phosphanyl)methyl]-2-ethylphenyl]propan-1-one (CID 172589008) is 1-[5-[(1-cyclobutylethylamino)methyl]-3-[difluoro(phosphanyl)methyl]-2-ethylphenyl]propan-1-one.
What is the SMILES notation for 1-[5-[(1-cyclobutylethylamino)methyl]-3-[difluoro(phosphanyl)methyl]-2-ethylphenyl]propan-1-one?
The canonical SMILES for 1-[5-[(1-cyclobutylethylamino)methyl]-3-[difluoro(phosphanyl)methyl]-2-ethylphenyl]propan-1-one is CCC(=O)c1cc(CNC(C)C2CCC2)cc(C(F)(F)P)c1CC.
What is the InChIKey of 1-[5-[(1-cyclobutylethylamino)methyl]-3-[difluoro(phosphanyl)methyl]-2-ethylphenyl]propan-1-one?
The InChIKey is HIYGCDNYLCGYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F2NOP/c1-4-15-16(18(23)5-2)9-13(10-17(15)19(20,21)24)11-22-12(3)14-7-6-8-14/h9-10,12,14,22H,4-8,11,24H2,1-3H3.
What are the key properties of 1-[5-[(1-cyclobutylethylamino)methyl]-3-[difluoro(phosphanyl)methyl]-2-ethylphenyl]propan-1-one?
1-[5-[(1-cyclobutylethylamino)methyl]-3-[difluoro(phosphanyl)methyl]-2-ethylphenyl]propan-1-one has a molecular weight of 355.41 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(1-cyclobutylethylamino)methyl]-3-[difluoro(phosphanyl)methyl]-2-ethylphenyl]propan-1-one is sourced from PubChem (CID 172589008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).