1,1,1-trifluoro-4-(3-methoxypropylamino)but-3-en-2-one

C8H12F3NO2 — CID 73397001

IUPAC1,1,1-trifluoro-4-(3-methoxypropylamino)but-3-en-2-one
SMILESCOCCCNC=CC(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO2/c1-14-6-2-4-12-5-3-7(13)8(9,10)11/h3,5,12H,2,4,6H2,1H3
InChIKeyTWLAIINNYHECHI-UHFFFAOYSA-N
MW211.18 g/mol
LogP1.26
Rot. Bonds6

About 1,1,1-trifluoro-4-(3-methoxypropylamino)but-3-en-2-one

1,1,1-trifluoro-4-(3-methoxypropylamino)but-3-en-2-one (PubChem CID 73397001) has the molecular formula C8H12F3NO2 and a molecular weight of 211.18 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(3-methoxypropylamino)but-3-en-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(3-methoxypropylamino)but-3-en-2-one
PubChem CID73397001
Molecular FormulaC8H12F3NO2
Molecular Weight211.18 g/mol
Exact Mass211.08
IUPAC Name1,1,1-trifluoro-4-(3-methoxypropylamino)but-3-en-2-one
SMILESCOCCCNC=CC(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO2/c1-14-6-2-4-12-5-3-7(13)8(9,10)11/h3,5,12H,2,4,6H2,1H3
InChIKeyTWLAIINNYHECHI-UHFFFAOYSA-N
XLogP1.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-(5,5,5-trifluoropentylamino)prop-2-enoate
CID 103262037
methyl (E)-3-[4-(2-methoxyethoxy)butylamino]prop-2-enoate
CID 103265909
1,1,1-trifluoro-4-(2-phenylethylamino)but-3-en-2-one
CID 3572960
3-methoxy-N-(trifluoromethylsulfonimidoyl)propan-1-amine
CID 162616896
2-(3-methoxypropylamino)acetyl chloride
CID 174793252
N-(3-methoxypropyl)-2,2-dimethylpropanamide
CID 4152468
2,2-dichloro-N-(3-methoxypropyl)acetamide
CID 3598343
2-hydroxy-N-(3-methoxypropyl)propanamide
CID 43558715
(E)-3-[3-(2-hydroxyethoxy)propylamino]prop-2-enoic acid
CID 106305455
(2R)-2-amino-N-(3-methoxypropyl)-3,3-dimethylbutanamide
CID 82671375
5-(3-methoxypropylamino)pentanoic acid
CID 103237135
3-methoxypropylurea
CID 2064040

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(3-methoxypropylamino)but-3-en-2-one?
The IUPAC name of 1,1,1-trifluoro-4-(3-methoxypropylamino)but-3-en-2-one (CID 73397001) is 1,1,1-trifluoro-4-(3-methoxypropylamino)but-3-en-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-(3-methoxypropylamino)but-3-en-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-(3-methoxypropylamino)but-3-en-2-one is COCCCNC=CC(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-(3-methoxypropylamino)but-3-en-2-one?
The InChIKey is TWLAIINNYHECHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO2/c1-14-6-2-4-12-5-3-7(13)8(9,10)11/h3,5,12H,2,4,6H2,1H3.
What are the key properties of 1,1,1-trifluoro-4-(3-methoxypropylamino)but-3-en-2-one?
1,1,1-trifluoro-4-(3-methoxypropylamino)but-3-en-2-one has a molecular weight of 211.18 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-(3-methoxypropylamino)but-3-en-2-one is sourced from PubChem (CID 73397001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).