N-[[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide

C15H18F3N3O3 — CID 60595066

IUPACN-[[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide
SMILESCC(=O)NCC1CCCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C15H18F3N3O3/c1-10(22)19-8-11-3-2-6-20(9-11)13-5-4-12(15(16,17)18)7-14(13)21(23)24/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,19,22)
InChIKeyVCZDMUXRQVLYIU-UHFFFAOYSA-N
MW345.32 g/mol
LogP2.97
Rot. Bonds4

About N-[[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide

N-[[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide (PubChem CID 60595066) has the molecular formula C15H18F3N3O3 and a molecular weight of 345.32 g/mol. Its IUPAC name is N-[[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide
PubChem CID60595066
Molecular FormulaC15H18F3N3O3
Molecular Weight345.32 g/mol
Exact Mass345.13
IUPAC NameN-[[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide
SMILESCC(=O)NCC1CCCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C15H18F3N3O3/c1-10(22)19-8-11-3-2-6-20(9-11)13-5-4-12(15(16,17)18)7-14(13)21(23)24/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,19,22)
InChIKeyVCZDMUXRQVLYIU-UHFFFAOYSA-N
XLogP2.97
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]methyl]acetamide
CID 133274957
N-[[(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide
CID 95187085
ethyl (3R)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxylate
CID 40649668
2-cyclopentyl-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 78772548
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
2-[methyl-[1-[2-nitro-4-(trifluoromethyl)phenyl]azepan-4-yl]amino]acetic acid
CID 122062406
(1-methylpyrrolidin-2-yl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 133279907
N-[[1-(4-nitrophenyl)piperidin-3-yl]methyl]acetamide
CID 133274968
N-methyl-1-[1-(4-methyl-2-nitrophenyl)piperidin-3-yl]methanamine
CID 61205011
1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
CID 58180864
4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 26597740

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide?
The IUPAC name of N-[[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide (CID 60595066) is N-[[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide.
What is the SMILES notation for N-[[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide?
The canonical SMILES for N-[[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide is CC(=O)NCC1CCCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])C1.
What is the InChIKey of N-[[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide?
The InChIKey is VCZDMUXRQVLYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O3/c1-10(22)19-8-11-3-2-6-20(9-11)13-5-4-12(15(16,17)18)7-14(13)21(23)24/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,19,22).
What are the key properties of N-[[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide?
N-[[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide has a molecular weight of 345.32 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide is sourced from PubChem (CID 60595066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).