(2S)-2-(azepan-1-ium-1-yl)-N-(2,4-difluorophenyl)propanamide

C15H21F2N2O+ — CID 9249899

IUPAC(2S)-2-(azepan-1-ium-1-yl)-N-(2,4-difluorophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(F)cc1F)[NH+]1CCCCCC1
InChIInChI=1S/C15H20F2N2O/c1-11(19-8-4-2-3-5-9-19)15(20)18-14-7-6-12(16)10-13(14)17/h6-7,10-11H,2-5,8-9H2,1H3,(H,18,20)/p+1/t11-/m0/s1
InChIKeyGVLYHVFFWAWSHD-NSHDSACASA-O
MW283.34 g/mol
LogP1.75
Rot. Bonds3

About (2S)-2-(azepan-1-ium-1-yl)-N-(2,4-difluorophenyl)propanamide

(2S)-2-(azepan-1-ium-1-yl)-N-(2,4-difluorophenyl)propanamide (PubChem CID 9249899) has the molecular formula C15H21F2N2O+ and a molecular weight of 283.34 g/mol. Its IUPAC name is (2S)-2-(azepan-1-ium-1-yl)-N-(2,4-difluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(azepan-1-ium-1-yl)-N-(2,4-difluorophenyl)propanamide
PubChem CID9249899
Molecular FormulaC15H21F2N2O+
Molecular Weight283.34 g/mol
Exact Mass283.16
IUPAC Name(2S)-2-(azepan-1-ium-1-yl)-N-(2,4-difluorophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(F)cc1F)[NH+]1CCCCCC1
InChIInChI=1S/C15H20F2N2O/c1-11(19-8-4-2-3-5-9-19)15(20)18-14-7-6-12(16)10-13(14)17/h6-7,10-11H,2-5,8-9H2,1H3,(H,18,20)/p+1/t11-/m0/s1
InChIKeyGVLYHVFFWAWSHD-NSHDSACASA-O
XLogP1.75
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.34
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-N-(2,5-difluorophenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
CID 9274967
(2S)-N-(2,4-difluorophenyl)-2-(4-methylpiperidin-1-ium-1-yl)propanamide
CID 9444004
(2S)-2-(azocan-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 2655375
(2R)-N-(2,4-difluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide
CID 9445502
(2S)-N-(2,4-difluorophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9432656
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,4-difluorophenyl)propanamide
CID 9444962
(2R)-N-(2,4-difluorophenyl)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]propanamide
CID 9494150
(2S)-N-(2,4-difluorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 9446154
(2S)-N-(4-chloro-2-fluorophenyl)-2-(4-methylpiperidin-1-ium-1-yl)propanamide
CID 9443984
(2R)-2-piperidin-1-ium-1-yl-N-(2-propan-2-ylphenyl)propanamide
CID 9249558
N-(2,4-difluorophenyl)-2-piperidin-1-ium-1-ylacetamide
CID 6934505
2-cyano-N-(2,4-difluorophenyl)propanamide
CID 55208250

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(azepan-1-ium-1-yl)-N-(2,4-difluorophenyl)propanamide?
The IUPAC name of (2S)-2-(azepan-1-ium-1-yl)-N-(2,4-difluorophenyl)propanamide (CID 9249899) is (2S)-2-(azepan-1-ium-1-yl)-N-(2,4-difluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-(azepan-1-ium-1-yl)-N-(2,4-difluorophenyl)propanamide?
The canonical SMILES for (2S)-2-(azepan-1-ium-1-yl)-N-(2,4-difluorophenyl)propanamide is C[C@@H](C(=O)Nc1ccc(F)cc1F)[NH+]1CCCCCC1.
What is the InChIKey of (2S)-2-(azepan-1-ium-1-yl)-N-(2,4-difluorophenyl)propanamide?
The InChIKey is GVLYHVFFWAWSHD-NSHDSACASA-O. The full InChI is InChI=1S/C15H20F2N2O/c1-11(19-8-4-2-3-5-9-19)15(20)18-14-7-6-12(16)10-13(14)17/h6-7,10-11H,2-5,8-9H2,1H3,(H,18,20)/p+1/t11-/m0/s1.
What are the key properties of (2S)-2-(azepan-1-ium-1-yl)-N-(2,4-difluorophenyl)propanamide?
(2S)-2-(azepan-1-ium-1-yl)-N-(2,4-difluorophenyl)propanamide has a molecular weight of 283.34 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(azepan-1-ium-1-yl)-N-(2,4-difluorophenyl)propanamide is sourced from PubChem (CID 9249899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).