N-[2-(3,5-difluorophenyl)ethyl]-6-methyl-3-nitropyridin-2-amine

C14H13F2N3O2 — CID 81139764

IUPACN-[2-(3,5-difluorophenyl)ethyl]-6-methyl-3-nitropyridin-2-amine
SMILESCc1ccc([N+](=O)[O-])c(NCCc2cc(F)cc(F)c2)n1
InChIInChI=1S/C14H13F2N3O2/c1-9-2-3-13(19(20)21)14(18-9)17-5-4-10-6-11(15)8-12(16)7-10/h2-3,6-8H,4-5H2,1H3,(H,17,18)
InChIKeyRQRYEPVVHVHDSG-UHFFFAOYSA-N
MW293.27 g/mol
LogP3.23
Rot. Bonds5

About N-[2-(3,5-difluorophenyl)ethyl]-6-methyl-3-nitropyridin-2-amine

N-[2-(3,5-difluorophenyl)ethyl]-6-methyl-3-nitropyridin-2-amine (PubChem CID 81139764) has the molecular formula C14H13F2N3O2 and a molecular weight of 293.27 g/mol. Its IUPAC name is N-[2-(3,5-difluorophenyl)ethyl]-6-methyl-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[2-(3,5-difluorophenyl)ethyl]-6-methyl-3-nitropyridin-2-amine
PubChem CID81139764
Molecular FormulaC14H13F2N3O2
Molecular Weight293.27 g/mol
Exact Mass293.10
IUPAC NameN-[2-(3,5-difluorophenyl)ethyl]-6-methyl-3-nitropyridin-2-amine
SMILESCc1ccc([N+](=O)[O-])c(NCCc2cc(F)cc(F)c2)n1
InChIInChI=1S/C14H13F2N3O2/c1-9-2-3-13(19(20)21)14(18-9)17-5-4-10-6-11(15)8-12(16)7-10/h2-3,6-8H,4-5H2,1H3,(H,17,18)
InChIKeyRQRYEPVVHVHDSG-UHFFFAOYSA-N
XLogP3.23
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 53.23
H-Bond Donors ≤ 51
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

N-[2-(3-fluorophenyl)ethyl]-6-methyl-3-nitropyridin-2-amine
CID 81138476
2-N-[2-(3,5-difluorophenyl)ethyl]-3-nitropyridine-2,6-diamine
CID 80803855
6-methyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-nitropyridin-2-amine
CID 81138577
6-[(6-methyl-3-nitro-2-pyridinyl)amino]hexan-1-ol
CID 103918195
6-methyl-N-(2-methylpropyl)-3-nitropyridin-2-amine
CID 81138941
N-(2-ethyl-2-methylsulfanylbutyl)-6-methyl-3-nitropyridin-2-amine
CID 103780075
formic acid;N-(2-methoxyethyl)-6-methyl-3-nitropyridin-2-amine
CID 175490837
6-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]-3-nitropyridin-2-amine
CID 115715261
N-(2-cyclopentyloxyethyl)-6-methyl-3-nitropyridin-2-amine
CID 81138260
6-chloro-N-[2-(3,5-difluorophenyl)ethyl]-5-nitropyrimidin-4-amine
CID 62614734
N-(2-imidazol-1-ylethyl)-6-methyl-3-nitropyridin-2-amine
CID 81138480
N-tert-butyl-2-[(6-methyl-3-nitro-2-pyridinyl)amino]acetamide
CID 81333468

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-difluorophenyl)ethyl]-6-methyl-3-nitropyridin-2-amine?
The IUPAC name of N-[2-(3,5-difluorophenyl)ethyl]-6-methyl-3-nitropyridin-2-amine (CID 81139764) is N-[2-(3,5-difluorophenyl)ethyl]-6-methyl-3-nitropyridin-2-amine.
What is the SMILES notation for N-[2-(3,5-difluorophenyl)ethyl]-6-methyl-3-nitropyridin-2-amine?
The canonical SMILES for N-[2-(3,5-difluorophenyl)ethyl]-6-methyl-3-nitropyridin-2-amine is Cc1ccc([N+](=O)[O-])c(NCCc2cc(F)cc(F)c2)n1.
What is the InChIKey of N-[2-(3,5-difluorophenyl)ethyl]-6-methyl-3-nitropyridin-2-amine?
The InChIKey is RQRYEPVVHVHDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N3O2/c1-9-2-3-13(19(20)21)14(18-9)17-5-4-10-6-11(15)8-12(16)7-10/h2-3,6-8H,4-5H2,1H3,(H,17,18).
What are the key properties of N-[2-(3,5-difluorophenyl)ethyl]-6-methyl-3-nitropyridin-2-amine?
N-[2-(3,5-difluorophenyl)ethyl]-6-methyl-3-nitropyridin-2-amine has a molecular weight of 293.27 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-difluorophenyl)ethyl]-6-methyl-3-nitropyridin-2-amine is sourced from PubChem (CID 81139764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).