N-benzyl-N-[(1R)-1-cyanohexyl]-2,2,2-trifluoroacetamide

C16H19F3N2O — CID 134917005

IUPACN-benzyl-N-[(1R)-1-cyanohexyl]-2,2,2-trifluoroacetamide
SMILESCCCCC[C@H](C#N)N(Cc1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C16H19F3N2O/c1-2-3-5-10-14(11-20)21(15(22)16(17,18)19)12-13-8-6-4-7-9-13/h4,6-9,14H,2-3,5,10,12H2,1H3/t14-/m1/s1
InChIKeyPNNDNRXSMUCKHR-CQSZACIVSA-N
MW312.33 g/mol
LogP4.05
Rot. Bonds7

About N-benzyl-N-[(1R)-1-cyanohexyl]-2,2,2-trifluoroacetamide

N-benzyl-N-[(1R)-1-cyanohexyl]-2,2,2-trifluoroacetamide (PubChem CID 134917005) has the molecular formula C16H19F3N2O and a molecular weight of 312.33 g/mol. Its IUPAC name is N-benzyl-N-[(1R)-1-cyanohexyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-benzyl-N-[(1R)-1-cyanohexyl]-2,2,2-trifluoroacetamide
PubChem CID134917005
Molecular FormulaC16H19F3N2O
Molecular Weight312.33 g/mol
Exact Mass312.14
IUPAC NameN-benzyl-N-[(1R)-1-cyanohexyl]-2,2,2-trifluoroacetamide
SMILESCCCCC[C@H](C#N)N(Cc1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C16H19F3N2O/c1-2-3-5-10-14(11-20)21(15(22)16(17,18)19)12-13-8-6-4-7-9-13/h4,6-9,14H,2-3,5,10,12H2,1H3/t14-/m1/s1
InChIKeyPNNDNRXSMUCKHR-CQSZACIVSA-N
XLogP4.05
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-(1-cyano-2-methylpropyl)-2,2,2-trifluoroacetamide
CID 101197575
N-benzyl-N-[cyano(cyclohexen-1-yl)methyl]-2,2,2-trifluoroacetamide
CID 135070982
N-benzyl-N-methylheptan-2-amine
CID 101048002
(2S,3S)-2-benzyl-3-decylbutanedioic acid
CID 59112992
N-benzyl-N-[(1S)-1-cyano-2,2-dimethylpropyl]acetamide
CID 102158521
benzyl-[(2S)-1-cyano-1-hydroxypropan-2-yl]carbamic acid
CID 87121485
2-(1-phenylheptan-2-yl)butanedioic acid
CID 175459983
(2R,3S)-2-(dibenzylamino)-3-hydroxyheptanenitrile
CID 10860250
2-[benzyl-(2-phenylacetyl)amino]-N-pentylpropanamide
CID 133148977
N-benzyl-N-butan-2-ylpentanamide
CID 78842113
1-[benzyl(methyl)amino]-3-hexylnonan-2-one
CID 129213407
N-benzyl-N-pentadecan-2-ylpentadecan-2-amine
CID 90045050

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(1R)-1-cyanohexyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-benzyl-N-[(1R)-1-cyanohexyl]-2,2,2-trifluoroacetamide (CID 134917005) is N-benzyl-N-[(1R)-1-cyanohexyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-benzyl-N-[(1R)-1-cyanohexyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-benzyl-N-[(1R)-1-cyanohexyl]-2,2,2-trifluoroacetamide is CCCCC[C@H](C#N)N(Cc1ccccc1)C(=O)C(F)(F)F.
What is the InChIKey of N-benzyl-N-[(1R)-1-cyanohexyl]-2,2,2-trifluoroacetamide?
The InChIKey is PNNDNRXSMUCKHR-CQSZACIVSA-N. The full InChI is InChI=1S/C16H19F3N2O/c1-2-3-5-10-14(11-20)21(15(22)16(17,18)19)12-13-8-6-4-7-9-13/h4,6-9,14H,2-3,5,10,12H2,1H3/t14-/m1/s1.
What are the key properties of N-benzyl-N-[(1R)-1-cyanohexyl]-2,2,2-trifluoroacetamide?
N-benzyl-N-[(1R)-1-cyanohexyl]-2,2,2-trifluoroacetamide has a molecular weight of 312.33 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(1R)-1-cyanohexyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 134917005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).