2-amino-5-fluoro-N-(3-methylcyclobutyl)-3-nitrobenzamide

C12H14FN3O3 — CID 103720356

IUPAC2-amino-5-fluoro-N-(3-methylcyclobutyl)-3-nitrobenzamide
SMILESCC1CC(NC(=O)c2cc(F)cc([N+](=O)[O-])c2N)C1
InChIInChI=1S/C12H14FN3O3/c1-6-2-8(3-6)15-12(17)9-4-7(13)5-10(11(9)14)16(18)19/h4-6,8H,2-3,14H2,1H3,(H,15,17)
InChIKeyQDXBISMDDZXSQS-UHFFFAOYSA-N
MW267.26 g/mol
LogP1.84
Rot. Bonds3

About 2-amino-5-fluoro-N-(3-methylcyclobutyl)-3-nitrobenzamide

2-amino-5-fluoro-N-(3-methylcyclobutyl)-3-nitrobenzamide (PubChem CID 103720356) has the molecular formula C12H14FN3O3 and a molecular weight of 267.26 g/mol. Its IUPAC name is 2-amino-5-fluoro-N-(3-methylcyclobutyl)-3-nitrobenzamide.

Molecular Properties

Compound Name2-amino-5-fluoro-N-(3-methylcyclobutyl)-3-nitrobenzamide
PubChem CID103720356
Molecular FormulaC12H14FN3O3
Molecular Weight267.26 g/mol
Exact Mass267.10
IUPAC Name2-amino-5-fluoro-N-(3-methylcyclobutyl)-3-nitrobenzamide
SMILESCC1CC(NC(=O)c2cc(F)cc([N+](=O)[O-])c2N)C1
InChIInChI=1S/C12H14FN3O3/c1-6-2-8(3-6)15-12(17)9-4-7(13)5-10(11(9)14)16(18)19/h4-6,8H,2-3,14H2,1H3,(H,15,17)
InChIKeyQDXBISMDDZXSQS-UHFFFAOYSA-N
XLogP1.84
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-fluoro-N-(2-methyloxan-4-yl)-3-nitrobenzamide
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CID 107123224
2-amino-5-fluoro-N-(2-methoxycyclopentyl)-3-nitrobenzamide
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2-amino-5-fluoro-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide
CID 120556694
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2-amino-5-fluoro-3-nitrobenzoic acid;ethane
CID 144759902
2-amino-5-fluoro-N',N'-dimethyl-3-nitrobenzohydrazide
CID 107123296
2-amino-N-(1-amino-2-methyl-1-oxopropan-2-yl)-5-fluoro-3-nitrobenzamide
CID 107123097
2-amino-N-[2-(aminomethyl)cyclopentyl]-5-fluoro-3-nitrobenzamide;hydrochloride
CID 119602993
2-amino-5-fluoro-3-nitro-N-(3,3,3-trifluoropropyl)benzamide
CID 103709597
2-amino-N-(2,2-dimethylbutyl)-5-fluoro-3-nitrobenzamide
CID 106548251
2-amino-5-fluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide
CID 107123346

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-fluoro-N-(3-methylcyclobutyl)-3-nitrobenzamide?
The IUPAC name of 2-amino-5-fluoro-N-(3-methylcyclobutyl)-3-nitrobenzamide (CID 103720356) is 2-amino-5-fluoro-N-(3-methylcyclobutyl)-3-nitrobenzamide.
What is the SMILES notation for 2-amino-5-fluoro-N-(3-methylcyclobutyl)-3-nitrobenzamide?
The canonical SMILES for 2-amino-5-fluoro-N-(3-methylcyclobutyl)-3-nitrobenzamide is CC1CC(NC(=O)c2cc(F)cc([N+](=O)[O-])c2N)C1.
What is the InChIKey of 2-amino-5-fluoro-N-(3-methylcyclobutyl)-3-nitrobenzamide?
The InChIKey is QDXBISMDDZXSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O3/c1-6-2-8(3-6)15-12(17)9-4-7(13)5-10(11(9)14)16(18)19/h4-6,8H,2-3,14H2,1H3,(H,15,17).
What are the key properties of 2-amino-5-fluoro-N-(3-methylcyclobutyl)-3-nitrobenzamide?
2-amino-5-fluoro-N-(3-methylcyclobutyl)-3-nitrobenzamide has a molecular weight of 267.26 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-fluoro-N-(3-methylcyclobutyl)-3-nitrobenzamide is sourced from PubChem (CID 103720356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).