N-(3-amino-2,2-difluoropropyl)-2-methyl-6-nitrobenzamide

C11H13F2N3O3 — CID 114383468

IUPACN-(3-amino-2,2-difluoropropyl)-2-methyl-6-nitrobenzamide
SMILESCc1cccc([N+](=O)[O-])c1C(=O)NCC(F)(F)CN
InChIInChI=1S/C11H13F2N3O3/c1-7-3-2-4-8(16(18)19)9(7)10(17)15-6-11(12,13)5-14/h2-4H,5-6,14H2,1H3,(H,15,17)
InChIKeyUUDCPGHPOQUVSO-UHFFFAOYSA-N
MW273.24 g/mol
LogP1.23
Rot. Bonds5

About N-(3-amino-2,2-difluoropropyl)-2-methyl-6-nitrobenzamide

N-(3-amino-2,2-difluoropropyl)-2-methyl-6-nitrobenzamide (PubChem CID 114383468) has the molecular formula C11H13F2N3O3 and a molecular weight of 273.24 g/mol. Its IUPAC name is N-(3-amino-2,2-difluoropropyl)-2-methyl-6-nitrobenzamide.

Molecular Properties

Compound NameN-(3-amino-2,2-difluoropropyl)-2-methyl-6-nitrobenzamide
PubChem CID114383468
Molecular FormulaC11H13F2N3O3
Molecular Weight273.24 g/mol
Exact Mass273.09
IUPAC NameN-(3-amino-2,2-difluoropropyl)-2-methyl-6-nitrobenzamide
SMILESCc1cccc([N+](=O)[O-])c1C(=O)NCC(F)(F)CN
InChIInChI=1S/C11H13F2N3O3/c1-7-3-2-4-8(16(18)19)9(7)10(17)15-6-11(12,13)5-14/h2-4H,5-6,14H2,1H3,(H,15,17)
InChIKeyUUDCPGHPOQUVSO-UHFFFAOYSA-N
XLogP1.23
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 51.23
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

ethyl 2-[(2-methyl-6-nitrobenzoyl)amino]acetate
CID 54920998
2,2-dimethyl-3-[(2-methyl-6-nitrobenzoyl)amino]propanoic acid
CID 115427328
N-(2-hydroxybutyl)-2-methyl-6-nitrobenzamide
CID 113492598
N-(2,2-difluoro-3-hydroxypropyl)-2-methoxy-6-nitrobenzamide
CID 106168769
2-methyl-N-(3-methylbut-2-enyl)-6-nitrobenzamide
CID 119049900
N-(2,2-difluoro-3-hydroxypropyl)-2-ethoxy-6-nitrobenzamide
CID 106168192
N-(4-bromobutyl)-2-methyl-6-nitrobenzamide
CID 106845770
N-hexadecyl-2-methyl-6-nitrobenzamide
CID 173399090
N-(3-amino-2,2-difluoropropyl)-5-fluoro-2-nitrobenzamide
CID 114383355
N-(3-amino-2,2-difluoropropyl)-4-methoxy-3-nitrobenzamide
CID 114383455
N-(3-cyanopentan-3-yl)-2-methyl-6-nitrobenzamide
CID 61120989
N-[3-(3-fluorophenyl)propyl]-2-methyl-6-nitrobenzamide
CID 99842112

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-difluoropropyl)-2-methyl-6-nitrobenzamide?
The IUPAC name of N-(3-amino-2,2-difluoropropyl)-2-methyl-6-nitrobenzamide (CID 114383468) is N-(3-amino-2,2-difluoropropyl)-2-methyl-6-nitrobenzamide.
What is the SMILES notation for N-(3-amino-2,2-difluoropropyl)-2-methyl-6-nitrobenzamide?
The canonical SMILES for N-(3-amino-2,2-difluoropropyl)-2-methyl-6-nitrobenzamide is Cc1cccc([N+](=O)[O-])c1C(=O)NCC(F)(F)CN.
What is the InChIKey of N-(3-amino-2,2-difluoropropyl)-2-methyl-6-nitrobenzamide?
The InChIKey is UUDCPGHPOQUVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N3O3/c1-7-3-2-4-8(16(18)19)9(7)10(17)15-6-11(12,13)5-14/h2-4H,5-6,14H2,1H3,(H,15,17).
What are the key properties of N-(3-amino-2,2-difluoropropyl)-2-methyl-6-nitrobenzamide?
N-(3-amino-2,2-difluoropropyl)-2-methyl-6-nitrobenzamide has a molecular weight of 273.24 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-difluoropropyl)-2-methyl-6-nitrobenzamide is sourced from PubChem (CID 114383468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).