N-butyl-2,2,2-trifluoroacetamide;2-(3-phenylpropylamino)acetic acid

C17H25F3N2O3 — CID 142350928

IUPACN-butyl-2,2,2-trifluoroacetamide;2-(3-phenylpropylamino)acetic acid
SMILESCCCCNC(=O)C(F)(F)F.O=C(O)CNCCCc1ccccc1
InChIInChI=1S/C11H15NO2.C6H10F3NO/c13-11(14)9-12-8-4-7-10-5-2-1-3-6-10;1-2-3-4-10-5(11)6(7,8)9/h1-3,5-6,12H,4,7-9H2,(H,13,14);2-4H2,1H3,(H,10,11)
InChIKeyKPDOIQTXEXCZCL-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.76
Rot. Bonds9

About N-butyl-2,2,2-trifluoroacetamide;2-(3-phenylpropylamino)acetic acid

N-butyl-2,2,2-trifluoroacetamide;2-(3-phenylpropylamino)acetic acid (PubChem CID 142350928) has the molecular formula C17H25F3N2O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is N-butyl-2,2,2-trifluoroacetamide;2-(3-phenylpropylamino)acetic acid.

Molecular Properties

Compound NameN-butyl-2,2,2-trifluoroacetamide;2-(3-phenylpropylamino)acetic acid
PubChem CID142350928
Molecular FormulaC17H25F3N2O3
Molecular Weight362.39 g/mol
Exact Mass362.18
IUPAC NameN-butyl-2,2,2-trifluoroacetamide;2-(3-phenylpropylamino)acetic acid
SMILESCCCCNC(=O)C(F)(F)F.O=C(O)CNCCCc1ccccc1
InChIInChI=1S/C11H15NO2.C6H10F3NO/c13-11(14)9-12-8-4-7-10-5-2-1-3-6-10;1-2-3-4-10-5(11)6(7,8)9/h1-3,5-6,12H,4,7-9H2,(H,13,14);2-4H2,1H3,(H,10,11)
InChIKeyKPDOIQTXEXCZCL-UHFFFAOYSA-N
XLogP2.76
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-3-(3-phenylpropylamino)propanamide
CID 109012240
3-(dimethylamino)-2,2-difluoro-N-(3-phenylpropyl)propanamide
CID 166390711
2-amino-2-methyl-N-(3-phenylpropyl)pentanamide;hydrochloride
CID 119674817
3-phenylpropylurea;2,2,2-trifluoroacetic acid
CID 162337981
3-amino-2,2,3-trimethyl-N-(3-phenylpropyl)butanamide
CID 65269650
2,2,3,3,4,4,5,5-octafluoro-N,N'-bis(4-phenylbutyl)hexanediamide
CID 3286947
N-[3-[benzyl(methyl)amino]propyl]-2,2,2-trifluoroacetamide
CID 62490939
(2R)-2-methyl-N-(3-phenylpropyl)butanamide
CID 94018072
2-(butylsulfonylamino)-N-(3-phenylpropyl)acetamide
CID 112994808
N-(3-phenylpropyl)undecan-1-amine
CID 10469447
N-dodecyl-2-(18F)fluoro-2,2-difluoroacetamide
CID 177484696
2,2,2-trifluoro-N-icosylacetamide
CID 91692791

Frequently Asked Questions

What is the IUPAC name of N-butyl-2,2,2-trifluoroacetamide;2-(3-phenylpropylamino)acetic acid?
The IUPAC name of N-butyl-2,2,2-trifluoroacetamide;2-(3-phenylpropylamino)acetic acid (CID 142350928) is N-butyl-2,2,2-trifluoroacetamide;2-(3-phenylpropylamino)acetic acid.
What is the SMILES notation for N-butyl-2,2,2-trifluoroacetamide;2-(3-phenylpropylamino)acetic acid?
The canonical SMILES for N-butyl-2,2,2-trifluoroacetamide;2-(3-phenylpropylamino)acetic acid is CCCCNC(=O)C(F)(F)F.O=C(O)CNCCCc1ccccc1.
What is the InChIKey of N-butyl-2,2,2-trifluoroacetamide;2-(3-phenylpropylamino)acetic acid?
The InChIKey is KPDOIQTXEXCZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2.C6H10F3NO/c13-11(14)9-12-8-4-7-10-5-2-1-3-6-10;1-2-3-4-10-5(11)6(7,8)9/h1-3,5-6,12H,4,7-9H2,(H,13,14);2-4H2,1H3,(H,10,11).
What are the key properties of N-butyl-2,2,2-trifluoroacetamide;2-(3-phenylpropylamino)acetic acid?
N-butyl-2,2,2-trifluoroacetamide;2-(3-phenylpropylamino)acetic acid has a molecular weight of 362.39 g/mol, XLogP of 2.76, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2,2,2-trifluoroacetamide;2-(3-phenylpropylamino)acetic acid is sourced from PubChem (CID 142350928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).