3,5-difluoro-N-[(3-methyl-4-pyridinyl)methyl]-2-nitroaniline

C13H11F2N3O2 — CID 114700950

IUPAC3,5-difluoro-N-[(3-methyl-4-pyridinyl)methyl]-2-nitroaniline
SMILESCc1cnccc1CNc1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C13H11F2N3O2/c1-8-6-16-3-2-9(8)7-17-12-5-10(14)4-11(15)13(12)18(19)20/h2-6,17H,7H2,1H3
InChIKeyOVSZOTNSPNLPBL-UHFFFAOYSA-N
MW279.25 g/mol
LogP3.19
Rot. Bonds4

About 3,5-difluoro-N-[(3-methyl-4-pyridinyl)methyl]-2-nitroaniline

3,5-difluoro-N-[(3-methyl-4-pyridinyl)methyl]-2-nitroaniline (PubChem CID 114700950) has the molecular formula C13H11F2N3O2 and a molecular weight of 279.25 g/mol. Its IUPAC name is 3,5-difluoro-N-[(3-methyl-4-pyridinyl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name3,5-difluoro-N-[(3-methyl-4-pyridinyl)methyl]-2-nitroaniline
PubChem CID114700950
Molecular FormulaC13H11F2N3O2
Molecular Weight279.25 g/mol
Exact Mass279.08
IUPAC Name3,5-difluoro-N-[(3-methyl-4-pyridinyl)methyl]-2-nitroaniline
SMILESCc1cnccc1CNc1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C13H11F2N3O2/c1-8-6-16-3-2-9(8)7-17-12-5-10(14)4-11(15)13(12)18(19)20/h2-6,17H,7H2,1H3
InChIKeyOVSZOTNSPNLPBL-UHFFFAOYSA-N
XLogP3.19
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 53.19
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

2-[(3,5-difluoro-2-nitroanilino)methyl]phenol
CID 114332681
3,5-difluoro-N-[(3-methyl-4-pyridinyl)methyl]pyridin-2-amine
CID 114700865
3,5-difluoro-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 82873420
3,5-difluoro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
CID 115507748
N'-(3,5-difluoro-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 115509718
3-ethyl-1-methyl-N-[(3-methyl-4-pyridinyl)methyl]-4-nitropyrazol-5-amine
CID 114701038
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-3,5-difluoro-2-nitroaniline
CID 106373592
3,5-difluoro-2-nitro-N-(2,3,3-trimethylbutyl)aniline
CID 83144735
3,5-difluoro-2-nitro-N-(thiophen-3-ylmethyl)aniline
CID 113325525
6-methoxy-N-[(3-methyl-4-pyridinyl)methyl]-5-nitropyrimidin-4-amine
CID 114701012
6-methyl-N-[(3-methyl-4-pyridinyl)methyl]-3-nitropyridin-2-amine
CID 114700820
N-[(2,5-difluorophenyl)methyl]-3-nitropyridin-4-amine
CID 10084201

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-[(3-methyl-4-pyridinyl)methyl]-2-nitroaniline?
The IUPAC name of 3,5-difluoro-N-[(3-methyl-4-pyridinyl)methyl]-2-nitroaniline (CID 114700950) is 3,5-difluoro-N-[(3-methyl-4-pyridinyl)methyl]-2-nitroaniline.
What is the SMILES notation for 3,5-difluoro-N-[(3-methyl-4-pyridinyl)methyl]-2-nitroaniline?
The canonical SMILES for 3,5-difluoro-N-[(3-methyl-4-pyridinyl)methyl]-2-nitroaniline is Cc1cnccc1CNc1cc(F)cc(F)c1[N+](=O)[O-].
What is the InChIKey of 3,5-difluoro-N-[(3-methyl-4-pyridinyl)methyl]-2-nitroaniline?
The InChIKey is OVSZOTNSPNLPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3O2/c1-8-6-16-3-2-9(8)7-17-12-5-10(14)4-11(15)13(12)18(19)20/h2-6,17H,7H2,1H3.
What are the key properties of 3,5-difluoro-N-[(3-methyl-4-pyridinyl)methyl]-2-nitroaniline?
3,5-difluoro-N-[(3-methyl-4-pyridinyl)methyl]-2-nitroaniline has a molecular weight of 279.25 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N-[(3-methyl-4-pyridinyl)methyl]-2-nitroaniline is sourced from PubChem (CID 114700950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).