(2S)-2-amino-N-(4-fluoro-2-nitrophenyl)hexanamide

C12H16FN3O3 — CID 107143998

IUPAC(2S)-2-amino-N-(4-fluoro-2-nitrophenyl)hexanamide
SMILESCCCC[C@H](N)C(=O)Nc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16FN3O3/c1-2-3-4-9(14)12(17)15-10-6-5-8(13)7-11(10)16(18)19/h5-7,9H,2-4,14H2,1H3,(H,15,17)/t9-/m0/s1
InChIKeyXDSKKTKJUWHUMS-VIFPVBQESA-N
MW269.28 g/mol
LogP2.19
Rot. Bonds6

About (2S)-2-amino-N-(4-fluoro-2-nitrophenyl)hexanamide

(2S)-2-amino-N-(4-fluoro-2-nitrophenyl)hexanamide (PubChem CID 107143998) has the molecular formula C12H16FN3O3 and a molecular weight of 269.28 g/mol. Its IUPAC name is (2S)-2-amino-N-(4-fluoro-2-nitrophenyl)hexanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(4-fluoro-2-nitrophenyl)hexanamide
PubChem CID107143998
Molecular FormulaC12H16FN3O3
Molecular Weight269.28 g/mol
Exact Mass269.12
IUPAC Name(2S)-2-amino-N-(4-fluoro-2-nitrophenyl)hexanamide
SMILESCCCC[C@H](N)C(=O)Nc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16FN3O3/c1-2-3-4-9(14)12(17)15-10-6-5-8(13)7-11(10)16(18)19/h5-7,9H,2-4,14H2,1H3,(H,15,17)/t9-/m0/s1
InChIKeyXDSKKTKJUWHUMS-VIFPVBQESA-N
XLogP2.19
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 52.19
H-Bond Donors ≤ 52
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

3-amino-4-(4-fluoro-2-nitroanilino)-4-oxobutanoic acid
CID 64896853
(2S)-2-amino-N-(4,5-dimethyl-2-nitrophenyl)hexanamide
CID 107145335
2-amino-N-(4-fluoro-2-methylphenyl)hexanamide
CID 54928581
(2S,3S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3-methylpentanamide
CID 61179992
(2S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3-methylbutanamide
CID 61179807
(2S)-2-amino-N-(2,4-dimethyl-5-nitrophenyl)hexanamide
CID 107146529
(2S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3,3-dimethylbutanamide
CID 61179993
2-amino-N-(4-fluoro-2-nitrophenyl)-3,3-dimethylbutanamide
CID 76887834
(2S)-2-amino-N-(2-chloro-5-fluorophenyl)hexanamide
CID 103831238
(2S)-2-amino-N-(2-fluoro-6-nitrophenyl)hexanamide
CID 107146091
(2S)-2-amino-N-(2-cyano-4-nitrophenyl)hexanamide
CID 107144173
2-amino-N-(4-cyano-2-nitrophenyl)pentanamide
CID 78965671

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(4-fluoro-2-nitrophenyl)hexanamide?
The IUPAC name of (2S)-2-amino-N-(4-fluoro-2-nitrophenyl)hexanamide (CID 107143998) is (2S)-2-amino-N-(4-fluoro-2-nitrophenyl)hexanamide.
What is the SMILES notation for (2S)-2-amino-N-(4-fluoro-2-nitrophenyl)hexanamide?
The canonical SMILES for (2S)-2-amino-N-(4-fluoro-2-nitrophenyl)hexanamide is CCCC[C@H](N)C(=O)Nc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of (2S)-2-amino-N-(4-fluoro-2-nitrophenyl)hexanamide?
The InChIKey is XDSKKTKJUWHUMS-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16FN3O3/c1-2-3-4-9(14)12(17)15-10-6-5-8(13)7-11(10)16(18)19/h5-7,9H,2-4,14H2,1H3,(H,15,17)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-N-(4-fluoro-2-nitrophenyl)hexanamide?
(2S)-2-amino-N-(4-fluoro-2-nitrophenyl)hexanamide has a molecular weight of 269.28 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(4-fluoro-2-nitrophenyl)hexanamide is sourced from PubChem (CID 107143998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).