2-N-[2-(3,5-difluorophenyl)ethyl]-3-nitropyridine-2,6-diamine

C13H12F2N4O2 — CID 80803855

IUPAC2-N-[2-(3,5-difluorophenyl)ethyl]-3-nitropyridine-2,6-diamine
SMILESNc1ccc([N+](=O)[O-])c(NCCc2cc(F)cc(F)c2)n1
InChIInChI=1S/C13H12F2N4O2/c14-9-5-8(6-10(15)7-9)3-4-17-13-11(19(20)21)1-2-12(16)18-13/h1-2,5-7H,3-4H2,(H3,16,17,18)
InChIKeyUUMBSSGWXOAMHF-UHFFFAOYSA-N
MW294.26 g/mol
LogP2.50
Rot. Bonds5

About 2-N-[2-(3,5-difluorophenyl)ethyl]-3-nitropyridine-2,6-diamine

2-N-[2-(3,5-difluorophenyl)ethyl]-3-nitropyridine-2,6-diamine (PubChem CID 80803855) has the molecular formula C13H12F2N4O2 and a molecular weight of 294.26 g/mol. Its IUPAC name is 2-N-[2-(3,5-difluorophenyl)ethyl]-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-[2-(3,5-difluorophenyl)ethyl]-3-nitropyridine-2,6-diamine
PubChem CID80803855
Molecular FormulaC13H12F2N4O2
Molecular Weight294.26 g/mol
Exact Mass294.09
IUPAC Name2-N-[2-(3,5-difluorophenyl)ethyl]-3-nitropyridine-2,6-diamine
SMILESNc1ccc([N+](=O)[O-])c(NCCc2cc(F)cc(F)c2)n1
InChIInChI=1S/C13H12F2N4O2/c14-9-5-8(6-10(15)7-9)3-4-17-13-11(19(20)21)1-2-12(16)18-13/h1-2,5-7H,3-4H2,(H3,16,17,18)
InChIKeyUUMBSSGWXOAMHF-UHFFFAOYSA-N
XLogP2.50
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 52.50
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

N-[2-(3,5-difluorophenyl)ethyl]-6-methyl-3-nitropyridin-2-amine
CID 81139764
3-nitro-2-N-(2-pyridin-3-ylethyl)pyridine-2,6-diamine
CID 80790211
2-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-nitropyridine-2,6-diamine
CID 106424187
N-[2-(3-fluorophenyl)ethyl]-6-methyl-3-nitropyridin-2-amine
CID 81138476
3-nitro-2-N-pentylpyridine-2,6-diamine
CID 80786425
2-N-(3-chloro-5-fluorophenyl)-3-nitropyridine-2,6-diamine
CID 107371066
2-[(6-amino-3-nitro-2-pyridinyl)amino]-N-ethylethanesulfonamide
CID 106343419
3-nitro-2-N-(2-pyrazol-1-ylethyl)pyridine-2,6-diamine
CID 80809598
2-N-(2-butoxyethyl)-3-nitropyridine-2,6-diamine
CID 80819270
3-nitro-2-N-(3-propoxypropyl)pyridine-2,6-diamine
CID 82946841
3-nitro-2-N-(2,3,5,6-tetrafluorophenyl)pyridine-2,6-diamine
CID 107647104
2-N-(3-methyl-2-propan-2-ylbutyl)-3-nitropyridine-2,6-diamine
CID 102908827

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(3,5-difluorophenyl)ethyl]-3-nitropyridine-2,6-diamine?
The IUPAC name of 2-N-[2-(3,5-difluorophenyl)ethyl]-3-nitropyridine-2,6-diamine (CID 80803855) is 2-N-[2-(3,5-difluorophenyl)ethyl]-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 2-N-[2-(3,5-difluorophenyl)ethyl]-3-nitropyridine-2,6-diamine?
The canonical SMILES for 2-N-[2-(3,5-difluorophenyl)ethyl]-3-nitropyridine-2,6-diamine is Nc1ccc([N+](=O)[O-])c(NCCc2cc(F)cc(F)c2)n1.
What is the InChIKey of 2-N-[2-(3,5-difluorophenyl)ethyl]-3-nitropyridine-2,6-diamine?
The InChIKey is UUMBSSGWXOAMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N4O2/c14-9-5-8(6-10(15)7-9)3-4-17-13-11(19(20)21)1-2-12(16)18-13/h1-2,5-7H,3-4H2,(H3,16,17,18).
What are the key properties of 2-N-[2-(3,5-difluorophenyl)ethyl]-3-nitropyridine-2,6-diamine?
2-N-[2-(3,5-difluorophenyl)ethyl]-3-nitropyridine-2,6-diamine has a molecular weight of 294.26 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(3,5-difluorophenyl)ethyl]-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 80803855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).