N-[(3-cyanophenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid

C15H17F3N2O3 — CID 158626969

IUPACN-[(3-cyanophenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid
SMILESCCCCC(=O)NCc1cccc(C#N)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H16N2O.C2HF3O2/c1-2-3-7-13(16)15-10-12-6-4-5-11(8-12)9-14;3-2(4,5)1(6)7/h4-6,8H,2-3,7,10H2,1H3,(H,15,16);(H,6,7)
InChIKeyHYSGPNGBVZUFSB-UHFFFAOYSA-N
MW330.31 g/mol
LogP3.00
Rot. Bonds5

About N-[(3-cyanophenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid

N-[(3-cyanophenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid (PubChem CID 158626969) has the molecular formula C15H17F3N2O3 and a molecular weight of 330.31 g/mol. Its IUPAC name is N-[(3-cyanophenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3-cyanophenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid
PubChem CID158626969
Molecular FormulaC15H17F3N2O3
Molecular Weight330.31 g/mol
Exact Mass330.12
IUPAC NameN-[(3-cyanophenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid
SMILESCCCCC(=O)NCc1cccc(C#N)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H16N2O.C2HF3O2/c1-2-3-7-13(16)15-10-12-6-4-5-11(8-12)9-14;3-2(4,5)1(6)7/h4-6,8H,2-3,7,10H2,1H3,(H,15,16);(H,6,7)
InChIKeyHYSGPNGBVZUFSB-UHFFFAOYSA-N
XLogP3.00
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-cyanophenyl)methyl]butanamide
CID 47161651
N-[(3-cyanophenyl)methyl]-4-(methylamino)butanamide
CID 54936460
3-(hydrazinylmethyl)benzonitrile;2,2,2-trifluoroacetic acid
CID 68662259
N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]pentanamide
CID 54967071
N-[[3-[(henicosanoylamino)methyl]phenyl]methyl]henicosanamide
CID 101291080
2-cyano-N-[(3-cyanophenyl)methyl]-2-methylpropanamide
CID 61059964
N-[(3-cyanophenyl)methyl]-4-thiophen-2-ylbutanamide
CID 47161616
3-[(nonanoylamino)methyl]benzoic acid
CID 60894775
2-cyano-N-[(3-cyanophenyl)methyl]-2-propylpentanamide
CID 62312629
N-[[3-(trifluoromethoxy)phenyl]methyl]hexanamide
CID 118576354
N-[[3-(difluoromethoxy)phenyl]methyl]pentanamide
CID 49337433
N-[(3-hydroxyphenyl)methyl]hexanamide
CID 61017300

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyanophenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3-cyanophenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid (CID 158626969) is N-[(3-cyanophenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3-cyanophenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3-cyanophenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid is CCCCC(=O)NCc1cccc(C#N)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3-cyanophenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid?
The InChIKey is HYSGPNGBVZUFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O.C2HF3O2/c1-2-3-7-13(16)15-10-12-6-4-5-11(8-12)9-14;3-2(4,5)1(6)7/h4-6,8H,2-3,7,10H2,1H3,(H,15,16);(H,6,7).
What are the key properties of N-[(3-cyanophenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid?
N-[(3-cyanophenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 330.31 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyanophenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158626969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).