(2-chloro-6-fluorophenyl)methyl-methyl-[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl]azanium

C17H18ClFN3O3+ — CID 2657945

IUPAC(2-chloro-6-fluorophenyl)methyl-methyl-[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl]azanium
SMILESC[C@@H](C(=O)Nc1cccc([N+](=O)[O-])c1)[NH+](C)Cc1c(F)cccc1Cl
InChIInChI=1S/C17H17ClFN3O3/c1-11(21(2)10-14-15(18)7-4-8-16(14)19)17(23)20-12-5-3-6-13(9-12)22(24)25/h3-9,11H,10H2,1-2H3,(H,20,23)/p+1/t11-/m0/s1
InChIKeyONDQHRBRIMZIFO-NSHDSACASA-O
MW366.80 g/mol
LogP2.43
Rot. Bonds6

About (2-chloro-6-fluorophenyl)methyl-methyl-[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl]azanium

(2-chloro-6-fluorophenyl)methyl-methyl-[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl]azanium (PubChem CID 2657945) has the molecular formula C17H18ClFN3O3+ and a molecular weight of 366.80 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl-methyl-[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl-methyl-[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl]azanium
PubChem CID2657945
Molecular FormulaC17H18ClFN3O3+
Molecular Weight366.80 g/mol
Exact Mass366.10
IUPAC Name(2-chloro-6-fluorophenyl)methyl-methyl-[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl]azanium
SMILESC[C@@H](C(=O)Nc1cccc([N+](=O)[O-])c1)[NH+](C)Cc1c(F)cccc1Cl
InChIInChI=1S/C17H17ClFN3O3/c1-11(21(2)10-14-15(18)7-4-8-16(14)19)17(23)20-12-5-3-6-13(9-12)22(24)25/h3-9,11H,10H2,1-2H3,(H,20,23)/p+1/t11-/m0/s1
InChIKeyONDQHRBRIMZIFO-NSHDSACASA-O
XLogP2.43
TPSA76.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.80
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium
CID 7831679
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium
CID 2549849
(2-chloro-6-fluorophenyl)methyl-methyl-[2-(4-nitroanilino)-2-oxoethyl]azanium
CID 9197353
(2-chloro-6-fluorophenyl)methyl-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium
CID 9042523
2-(2,3-dichlorophenoxy)-N-(3-nitrophenyl)propanamide
CID 42990450
(2S)-2-(2-chlorophenoxy)-N-(3-nitrophenyl)propanamide
CID 2631902
1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-nitrophenyl)urea
CID 2212241
2-(3,4-dichlorophenoxy)-N-(3-nitrophenyl)propanamide
CID 13052549
2-chloro-4,5-difluoro-N-(3-nitrophenyl)benzamide
CID 797365
2-(3-chloro-4-methylanilino)-N-(3-nitrophenyl)propanamide
CID 46799452
2-[(3-chloro-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)propanamide
CID 51319427
(2S)-2-amino-3-methyl-N-(3-nitrophenyl)pentanamide
CID 61172453

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl-methyl-[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl]azanium?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl-methyl-[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl]azanium (CID 2657945) is (2-chloro-6-fluorophenyl)methyl-methyl-[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl]azanium.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl-methyl-[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl]azanium?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl-methyl-[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl]azanium is C[C@@H](C(=O)Nc1cccc([N+](=O)[O-])c1)[NH+](C)Cc1c(F)cccc1Cl.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl-methyl-[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl]azanium?
The InChIKey is ONDQHRBRIMZIFO-NSHDSACASA-O. The full InChI is InChI=1S/C17H17ClFN3O3/c1-11(21(2)10-14-15(18)7-4-8-16(14)19)17(23)20-12-5-3-6-13(9-12)22(24)25/h3-9,11H,10H2,1-2H3,(H,20,23)/p+1/t11-/m0/s1.
What are the key properties of (2-chloro-6-fluorophenyl)methyl-methyl-[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl]azanium?
(2-chloro-6-fluorophenyl)methyl-methyl-[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl]azanium has a molecular weight of 366.80 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl-methyl-[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 2657945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).