2,2-difluoro-N'-(3-methyl-5-nitro-2-pyridinyl)propane-1,3-diamine

C9H12F2N4O2 — CID 114384478

IUPAC2,2-difluoro-N'-(3-methyl-5-nitro-2-pyridinyl)propane-1,3-diamine
SMILESCc1cc([N+](=O)[O-])cnc1NCC(F)(F)CN
InChIInChI=1S/C9H12F2N4O2/c1-6-2-7(15(16)17)3-13-8(6)14-5-9(10,11)4-12/h2-3H,4-5,12H2,1H3,(H,13,14)
InChIKeyBNLIAPGXGDCFEJ-UHFFFAOYSA-N
MW246.22 g/mol
LogP1.30
Rot. Bonds5

About 2,2-difluoro-N'-(3-methyl-5-nitro-2-pyridinyl)propane-1,3-diamine

2,2-difluoro-N'-(3-methyl-5-nitro-2-pyridinyl)propane-1,3-diamine (PubChem CID 114384478) has the molecular formula C9H12F2N4O2 and a molecular weight of 246.22 g/mol. Its IUPAC name is 2,2-difluoro-N'-(3-methyl-5-nitro-2-pyridinyl)propane-1,3-diamine.

Molecular Properties

Compound Name2,2-difluoro-N'-(3-methyl-5-nitro-2-pyridinyl)propane-1,3-diamine
PubChem CID114384478
Molecular FormulaC9H12F2N4O2
Molecular Weight246.22 g/mol
Exact Mass246.09
IUPAC Name2,2-difluoro-N'-(3-methyl-5-nitro-2-pyridinyl)propane-1,3-diamine
SMILESCc1cc([N+](=O)[O-])cnc1NCC(F)(F)CN
InChIInChI=1S/C9H12F2N4O2/c1-6-2-7(15(16)17)3-13-8(6)14-5-9(10,11)4-12/h2-3H,4-5,12H2,1H3,(H,13,14)
InChIKeyBNLIAPGXGDCFEJ-UHFFFAOYSA-N
XLogP1.30
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methyl-5-nitro-N-(3,3,3-trifluoropropyl)pyridin-2-amine
CID 55174948
2-methyl-2-[(3-methyl-5-nitro-2-pyridinyl)amino]propan-1-ol
CID 62476852
2-(furan-2-yl)-1-[(3-methyl-5-nitro-2-pyridinyl)amino]propan-2-ol
CID 133323722
3-methyl-N-[(1-methylcyclopentyl)methyl]-5-nitropyridin-2-amine
CID 55261968
N-[[2-(aminomethyl)phenyl]methyl]-3-methyl-5-nitropyridin-2-amine
CID 62950842
3-methyl-N-(3-methylbutyl)-5-nitropyridin-2-amine
CID 62477027
3-methyl-5-nitro-N-[(4-nitrophenyl)methyl]pyridin-2-amine
CID 62475677
3-[(3-chloro-5-nitro-2-pyridinyl)amino]-2,2-difluoropropan-1-ol
CID 113462858
N-benzyl-3-methyl-5-nitropyridin-2-amine
CID 58926720
N-(3,3-dimethylbutan-2-yl)-3-methyl-5-nitropyridin-2-amine
CID 113457884
N-(3-methoxypropyl)-3-methyl-5-nitropyridin-2-amine
CID 62477722
N-[[4-(difluoromethyl)phenyl]methyl]-3-methyl-5-nitropyridin-2-amine
CID 133474672

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N'-(3-methyl-5-nitro-2-pyridinyl)propane-1,3-diamine?
The IUPAC name of 2,2-difluoro-N'-(3-methyl-5-nitro-2-pyridinyl)propane-1,3-diamine (CID 114384478) is 2,2-difluoro-N'-(3-methyl-5-nitro-2-pyridinyl)propane-1,3-diamine.
What is the SMILES notation for 2,2-difluoro-N'-(3-methyl-5-nitro-2-pyridinyl)propane-1,3-diamine?
The canonical SMILES for 2,2-difluoro-N'-(3-methyl-5-nitro-2-pyridinyl)propane-1,3-diamine is Cc1cc([N+](=O)[O-])cnc1NCC(F)(F)CN.
What is the InChIKey of 2,2-difluoro-N'-(3-methyl-5-nitro-2-pyridinyl)propane-1,3-diamine?
The InChIKey is BNLIAPGXGDCFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N4O2/c1-6-2-7(15(16)17)3-13-8(6)14-5-9(10,11)4-12/h2-3H,4-5,12H2,1H3,(H,13,14).
What are the key properties of 2,2-difluoro-N'-(3-methyl-5-nitro-2-pyridinyl)propane-1,3-diamine?
2,2-difluoro-N'-(3-methyl-5-nitro-2-pyridinyl)propane-1,3-diamine has a molecular weight of 246.22 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N'-(3-methyl-5-nitro-2-pyridinyl)propane-1,3-diamine is sourced from PubChem (CID 114384478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).