N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-4-methyl-5-nitropyridin-2-amine

C15H15F2N3O3 — CID 133343558

IUPACN-[[3-(2,2-difluoroethoxy)phenyl]methyl]-4-methyl-5-nitropyridin-2-amine
SMILESCc1cc(NCc2cccc(OCC(F)F)c2)ncc1[N+](=O)[O-]
InChIInChI=1S/C15H15F2N3O3/c1-10-5-15(19-8-13(10)20(21)22)18-7-11-3-2-4-12(6-11)23-9-14(16)17/h2-6,8,14H,7,9H2,1H3,(H,18,19)
InChIKeyCDRMZAGYBOCGJN-UHFFFAOYSA-N
MW323.30 g/mol
LogP3.55
Rot. Bonds7

About N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-4-methyl-5-nitropyridin-2-amine

N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-4-methyl-5-nitropyridin-2-amine (PubChem CID 133343558) has the molecular formula C15H15F2N3O3 and a molecular weight of 323.30 g/mol. Its IUPAC name is N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-4-methyl-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[[3-(2,2-difluoroethoxy)phenyl]methyl]-4-methyl-5-nitropyridin-2-amine
PubChem CID133343558
Molecular FormulaC15H15F2N3O3
Molecular Weight323.30 g/mol
Exact Mass323.11
IUPAC NameN-[[3-(2,2-difluoroethoxy)phenyl]methyl]-4-methyl-5-nitropyridin-2-amine
SMILESCc1cc(NCc2cccc(OCC(F)F)c2)ncc1[N+](=O)[O-]
InChIInChI=1S/C15H15F2N3O3/c1-10-5-15(19-8-13(10)20(21)22)18-7-11-3-2-4-12(6-11)23-9-14(16)17/h2-6,8,14H,7,9H2,1H3,(H,18,19)
InChIKeyCDRMZAGYBOCGJN-UHFFFAOYSA-N
XLogP3.55
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 53.55
H-Bond Donors ≤ 51
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-[(4-ethoxy-3-methylphenyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 133339278
4-methyl-N-[2-(3-methylphenoxy)ethyl]-5-nitropyridin-2-amine
CID 79165242
N-[(4-bromo-3-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 133342970
[4-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]phenyl]methanol
CID 107232424
4-methyl-5-nitro-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]pyridin-2-amine
CID 133339342
4-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]methyl]-5-nitropyridin-2-amine
CID 133422618
4-methyl-5-nitro-N-(pyridin-2-ylmethyl)pyridin-2-amine
CID 79173432
N-[(2-methoxyphenyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 79173429
1-[3-(2,2-difluoroethoxy)phenyl]-N-methylmethanamine
CID 60922910
4-methyl-5-nitro-N-(1,2-oxazol-5-ylmethyl)pyridin-2-amine
CID 103952381
4-methyl-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridin-2-amine
CID 79176589
N-[(3-ethyl-2-pyridinyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 82739931

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-4-methyl-5-nitropyridin-2-amine?
The IUPAC name of N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-4-methyl-5-nitropyridin-2-amine (CID 133343558) is N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-4-methyl-5-nitropyridin-2-amine.
What is the SMILES notation for N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-4-methyl-5-nitropyridin-2-amine?
The canonical SMILES for N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-4-methyl-5-nitropyridin-2-amine is Cc1cc(NCc2cccc(OCC(F)F)c2)ncc1[N+](=O)[O-].
What is the InChIKey of N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-4-methyl-5-nitropyridin-2-amine?
The InChIKey is CDRMZAGYBOCGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N3O3/c1-10-5-15(19-8-13(10)20(21)22)18-7-11-3-2-4-12(6-11)23-9-14(16)17/h2-6,8,14H,7,9H2,1H3,(H,18,19).
What are the key properties of N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-4-methyl-5-nitropyridin-2-amine?
N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-4-methyl-5-nitropyridin-2-amine has a molecular weight of 323.30 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-4-methyl-5-nitropyridin-2-amine is sourced from PubChem (CID 133343558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).