(2S)-2-(azocan-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide

C16H22F3N2O+ — CID 2655375

IUPAC(2S)-2-(azocan-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(F)c(F)c1F)[NH+]1CCCCCCC1
InChIInChI=1S/C16H21F3N2O/c1-11(21-9-5-3-2-4-6-10-21)16(22)20-13-8-7-12(17)14(18)15(13)19/h7-8,11H,2-6,9-10H2,1H3,(H,20,22)/p+1/t11-/m0/s1
InChIKeyLCDIEGJHVWCISU-NSHDSACASA-O
MW315.36 g/mol
LogP2.28
Rot. Bonds3

About (2S)-2-(azocan-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide

(2S)-2-(azocan-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide (PubChem CID 2655375) has the molecular formula C16H22F3N2O+ and a molecular weight of 315.36 g/mol. Its IUPAC name is (2S)-2-(azocan-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(azocan-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
PubChem CID2655375
Molecular FormulaC16H22F3N2O+
Molecular Weight315.36 g/mol
Exact Mass315.17
IUPAC Name(2S)-2-(azocan-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(F)c(F)c1F)[NH+]1CCCCCCC1
InChIInChI=1S/C16H21F3N2O/c1-11(21-9-5-3-2-4-6-10-21)16(22)20-13-8-7-12(17)14(18)15(13)19/h7-8,11H,2-6,9-10H2,1H3,(H,20,22)/p+1/t11-/m0/s1
InChIKeyLCDIEGJHVWCISU-NSHDSACASA-O
XLogP2.28
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(azepan-1-ium-1-yl)-N-(2,4-difluorophenyl)propanamide
CID 9249899
(2S)-2-(4-phenylpiperazin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 2653989
(3S)-1-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]piperidin-1-ium-3-carboxamide
CID 9304819
(2S)-N-(2,5-difluorophenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
CID 9274967
(2R)-2-(3-oxopiperazin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 2467491
(2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 2442918
(2R)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 9259548
(2R)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 8774257
(2S)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 2552521
(2R)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 9258411
(2S)-2-(azocan-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 2655376
(2R)-2-piperidin-1-ium-1-yl-N-(2-propan-2-ylphenyl)propanamide
CID 9249558

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(azocan-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide?
The IUPAC name of (2S)-2-(azocan-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide (CID 2655375) is (2S)-2-(azocan-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-(azocan-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide?
The canonical SMILES for (2S)-2-(azocan-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide is C[C@@H](C(=O)Nc1ccc(F)c(F)c1F)[NH+]1CCCCCCC1.
What is the InChIKey of (2S)-2-(azocan-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide?
The InChIKey is LCDIEGJHVWCISU-NSHDSACASA-O. The full InChI is InChI=1S/C16H21F3N2O/c1-11(21-9-5-3-2-4-6-10-21)16(22)20-13-8-7-12(17)14(18)15(13)19/h7-8,11H,2-6,9-10H2,1H3,(H,20,22)/p+1/t11-/m0/s1.
What are the key properties of (2S)-2-(azocan-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide?
(2S)-2-(azocan-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide has a molecular weight of 315.36 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(azocan-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide is sourced from PubChem (CID 2655375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).