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

C19H28F2NOP — CID 172589090

IUPAC1-[5-[1-(cyclobutylmethylamino)ethyl]-3-[difluoro(phosphanyl)methyl]-2-ethylphenyl]propan-1-one
SMILESCCC(=O)c1cc(C(C)NCC2CCC2)cc(C(F)(F)P)c1CC
InChIInChI=1S/C19H28F2NOP/c1-4-15-16(18(23)5-2)9-14(10-17(15)19(20,21)24)12(3)22-11-13-7-6-8-13/h9-10,12-13,22H,4-8,11,24H2,1-3H3
InChIKeyBAYNABQGIWAHIF-UHFFFAOYSA-N
MW355.41 g/mol
LogP5.22
Rot. Bonds8

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

1-[5-[1-(cyclobutylmethylamino)ethyl]-3-[difluoro(phosphanyl)methyl]-2-ethylphenyl]propan-1-one (PubChem CID 172589090) has the molecular formula C19H28F2NOP and a molecular weight of 355.41 g/mol. Its IUPAC name is 1-[5-[1-(cyclobutylmethylamino)ethyl]-3-[difluoro(phosphanyl)methyl]-2-ethylphenyl]propan-1-one.

Molecular Properties

Compound Name1-[5-[1-(cyclobutylmethylamino)ethyl]-3-[difluoro(phosphanyl)methyl]-2-ethylphenyl]propan-1-one
PubChem CID172589090
Molecular FormulaC19H28F2NOP
Molecular Weight355.41 g/mol
Exact Mass355.19
IUPAC Name1-[5-[1-(cyclobutylmethylamino)ethyl]-3-[difluoro(phosphanyl)methyl]-2-ethylphenyl]propan-1-one
SMILESCCC(=O)c1cc(C(C)NCC2CCC2)cc(C(F)(F)P)c1CC
InChIInChI=1S/C19H28F2NOP/c1-4-15-16(18(23)5-2)9-14(10-17(15)19(20,21)24)12(3)22-11-13-7-6-8-13/h9-10,12-13,22H,4-8,11,24H2,1-3H3
InChIKeyBAYNABQGIWAHIF-UHFFFAOYSA-N
XLogP5.22
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 ≤ 55.22
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

2-(cyclobutylmethylamino)-2-[3-(1,1-difluoroethyl)-4-ethyl-5-propanoylphenyl]acetic acid
CID 172589085
1-[5-[(1-cyclobutylethylamino)methyl]-3-[difluoro(phosphanyl)methyl]-2-ethylphenyl]propan-1-one
CID 172589008
1-[5-[1-(cyclobutylmethylamino)ethyl]-2-ethyl-3-(trifluoromethyl)phenyl]propan-1-one;ethane;(Z)-N-[(Z)-ethylideneamino]-2-methylbutan-1-imine;1-(3-methoxycyclobutyl)-3-methylbenzene
CID 172588967
1-[5-[(cyclobutylmethylamino)methyl]-2-ethyl-3-fluorophenyl]propan-1-one
CID 172589028
1-[5-[(cyclobutylmethylamino)methyl]-3-(1,1-difluoroethyl)-2-ethylphenyl]butan-1-one
CID 172588988
butan-1-ol;2-(cyclobutylmethylamino)-2-[3-(1,1-difluoroethyl)-4-ethyl-5-propanoylphenyl]acetic acid;(E)-1-(2-cyclopropyl-6-methyl-4-pyridinyl)-N-methylpent-2-en-2-amine;oxetane
CID 172589083
N-(cyclobutylmethyl)-1-(4-propan-2-ylphenyl)ethanamine
CID 43298332
(1S)-N-(cyclobutylmethyl)-1-(4-methoxyphenyl)ethanamine
CID 81371090
N-(cyclobutylmethyl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanamine
CID 43298255
[4-[1-(cyclobutylmethylamino)ethyl]phenyl]urea
CID 43775240
(1S)-1-(4-chlorophenyl)-N-(cyclobutylmethyl)ethanamine
CID 81352222
1-(1,3-benzodioxol-5-yl)-N-(cyclobutylmethyl)ethanamine
CID 43298420

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-(cyclobutylmethylamino)ethyl]-3-[difluoro(phosphanyl)methyl]-2-ethylphenyl]propan-1-one?
The IUPAC name of 1-[5-[1-(cyclobutylmethylamino)ethyl]-3-[difluoro(phosphanyl)methyl]-2-ethylphenyl]propan-1-one (CID 172589090) is 1-[5-[1-(cyclobutylmethylamino)ethyl]-3-[difluoro(phosphanyl)methyl]-2-ethylphenyl]propan-1-one.
What is the SMILES notation for 1-[5-[1-(cyclobutylmethylamino)ethyl]-3-[difluoro(phosphanyl)methyl]-2-ethylphenyl]propan-1-one?
The canonical SMILES for 1-[5-[1-(cyclobutylmethylamino)ethyl]-3-[difluoro(phosphanyl)methyl]-2-ethylphenyl]propan-1-one is CCC(=O)c1cc(C(C)NCC2CCC2)cc(C(F)(F)P)c1CC.
What is the InChIKey of 1-[5-[1-(cyclobutylmethylamino)ethyl]-3-[difluoro(phosphanyl)methyl]-2-ethylphenyl]propan-1-one?
The InChIKey is BAYNABQGIWAHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F2NOP/c1-4-15-16(18(23)5-2)9-14(10-17(15)19(20,21)24)12(3)22-11-13-7-6-8-13/h9-10,12-13,22H,4-8,11,24H2,1-3H3.
What are the key properties of 1-[5-[1-(cyclobutylmethylamino)ethyl]-3-[difluoro(phosphanyl)methyl]-2-ethylphenyl]propan-1-one?
1-[5-[1-(cyclobutylmethylamino)ethyl]-3-[difluoro(phosphanyl)methyl]-2-ethylphenyl]propan-1-one has a molecular weight of 355.41 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-(cyclobutylmethylamino)ethyl]-3-[difluoro(phosphanyl)methyl]-2-ethylphenyl]propan-1-one is sourced from PubChem (CID 172589090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).