N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide;2,2,2-trifluoroacetic acid

C12H16F4N2O3 — CID 175785899

IUPACN-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(F)CCC(=O)NC1(C#N)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H15FN2O.C2HF3O2/c1-9(2,11)4-3-8(14)13-10(7-12)5-6-10;3-2(4,5)1(6)7/h3-6H2,1-2H3,(H,13,14);(H,6,7)
InChIKeyHTWCIYDFIMCDEY-UHFFFAOYSA-N
MW312.26 g/mol
LogP2.32
Rot. Bonds4

About N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide;2,2,2-trifluoroacetic acid

N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide;2,2,2-trifluoroacetic acid (PubChem CID 175785899) has the molecular formula C12H16F4N2O3 and a molecular weight of 312.26 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide;2,2,2-trifluoroacetic acid
PubChem CID175785899
Molecular FormulaC12H16F4N2O3
Molecular Weight312.26 g/mol
Exact Mass312.11
IUPAC NameN-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(F)CCC(=O)NC1(C#N)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H15FN2O.C2HF3O2/c1-9(2,11)4-3-8(14)13-10(7-12)5-6-10;3-2(4,5)1(6)7/h3-6H2,1-2H3,(H,13,14);(H,6,7)
InChIKeyHTWCIYDFIMCDEY-UHFFFAOYSA-N
XLogP2.32
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.26
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-cyanocyclopentyl)-3,3-dimethylbutanamide
CID 55029199
4-[(1-cyanocyclohexyl)amino]-4-oxobutanoic acid
CID 82287344
2-cyano-N-(1-cyanocyclopropyl)acetamide
CID 131036144
N-(1-cyanocyclopropyl)-2,2-dimethylpropanamide
CID 90305562
N-(1-cyanocyclooctyl)-3,3-dimethylbutanamide
CID 54904649
N-(1-cyanocyclooctyl)-3-methylsulfanylpropanamide
CID 60968545
N-(1-cyanocyclopropyl)-2,2,5,5-tetramethylhexanamide;ethane
CID 144998295
N'-(1-benzyl-4-cyanopiperidin-4-yl)-2,2-dimethylpentanediamide
CID 22063375
N-(1-cyanocyclopentyl)propanamide
CID 55029198
methyl 4-[(1-cyanocyclohexyl)amino]-4-oxobutanoate
CID 95453797
N-(1-cyanocyclooctyl)hexanamide
CID 54904747
N-(1-cyano-4-ethylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103208222

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide;2,2,2-trifluoroacetic acid (CID 175785899) is N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide;2,2,2-trifluoroacetic acid is CC(C)(F)CCC(=O)NC1(C#N)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide;2,2,2-trifluoroacetic acid?
The InChIKey is HTWCIYDFIMCDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FN2O.C2HF3O2/c1-9(2,11)4-3-8(14)13-10(7-12)5-6-10;3-2(4,5)1(6)7/h3-6H2,1-2H3,(H,13,14);(H,6,7).
What are the key properties of N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide;2,2,2-trifluoroacetic acid?
N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 312.26 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175785899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).