N-[(2,4-difluoro-5-nitrophenyl)methyl]-6-fluoropyridin-2-amine

C12H8F3N3O2 — CID 116812899

IUPACN-[(2,4-difluoro-5-nitrophenyl)methyl]-6-fluoropyridin-2-amine
SMILESO=[N+]([O-])c1cc(CNc2cccc(F)n2)c(F)cc1F
InChIInChI=1S/C12H8F3N3O2/c13-8-5-9(14)10(18(19)20)4-7(8)6-16-12-3-1-2-11(15)17-12/h1-5H,6H2,(H,16,17)
InChIKeyUNUCMJRCQWOZDL-UHFFFAOYSA-N
MW283.21 g/mol
LogP3.02
Rot. Bonds4

About N-[(2,4-difluoro-5-nitrophenyl)methyl]-6-fluoropyridin-2-amine

N-[(2,4-difluoro-5-nitrophenyl)methyl]-6-fluoropyridin-2-amine (PubChem CID 116812899) has the molecular formula C12H8F3N3O2 and a molecular weight of 283.21 g/mol. Its IUPAC name is N-[(2,4-difluoro-5-nitrophenyl)methyl]-6-fluoropyridin-2-amine.

Molecular Properties

Compound NameN-[(2,4-difluoro-5-nitrophenyl)methyl]-6-fluoropyridin-2-amine
PubChem CID116812899
Molecular FormulaC12H8F3N3O2
Molecular Weight283.21 g/mol
Exact Mass283.06
IUPAC NameN-[(2,4-difluoro-5-nitrophenyl)methyl]-6-fluoropyridin-2-amine
SMILESO=[N+]([O-])c1cc(CNc2cccc(F)n2)c(F)cc1F
InChIInChI=1S/C12H8F3N3O2/c13-8-5-9(14)10(18(19)20)4-7(8)6-16-12-3-1-2-11(15)17-12/h1-5H,6H2,(H,16,17)
InChIKeyUNUCMJRCQWOZDL-UHFFFAOYSA-N
XLogP3.02
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2,4-difluoro-5-nitrophenyl)methyl]-3-fluoroaniline
CID 43762235
N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-ethylaniline
CID 43764592
3-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]aniline
CID 43762125
2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]aniline
CID 43763132
1-(2,4-difluoro-5-nitrophenyl)-N-[(3-methyl-2-pyridinyl)methyl]methanamine
CID 63305615
1-[(2,4-difluoro-5-nitrophenyl)methylamino]-4,4-dimethylpentan-2-ol
CID 107151481
2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]-5-methylaniline
CID 107630959
1-(2,4-difluoro-5-nitrophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
CID 61283007
N-[(2,4-difluorophenyl)methyl]-2,4-difluoro-5-nitroaniline
CID 43725093
N-[(4-chloro-2-methylphenyl)methyl]-6-fluoropyridin-2-amine
CID 102808091
N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-methylprop-2-en-1-amine
CID 114615391
N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine
CID 63248342

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluoro-5-nitrophenyl)methyl]-6-fluoropyridin-2-amine?
The IUPAC name of N-[(2,4-difluoro-5-nitrophenyl)methyl]-6-fluoropyridin-2-amine (CID 116812899) is N-[(2,4-difluoro-5-nitrophenyl)methyl]-6-fluoropyridin-2-amine.
What is the SMILES notation for N-[(2,4-difluoro-5-nitrophenyl)methyl]-6-fluoropyridin-2-amine?
The canonical SMILES for N-[(2,4-difluoro-5-nitrophenyl)methyl]-6-fluoropyridin-2-amine is O=[N+]([O-])c1cc(CNc2cccc(F)n2)c(F)cc1F.
What is the InChIKey of N-[(2,4-difluoro-5-nitrophenyl)methyl]-6-fluoropyridin-2-amine?
The InChIKey is UNUCMJRCQWOZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O2/c13-8-5-9(14)10(18(19)20)4-7(8)6-16-12-3-1-2-11(15)17-12/h1-5H,6H2,(H,16,17).
What are the key properties of N-[(2,4-difluoro-5-nitrophenyl)methyl]-6-fluoropyridin-2-amine?
N-[(2,4-difluoro-5-nitrophenyl)methyl]-6-fluoropyridin-2-amine has a molecular weight of 283.21 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluoro-5-nitrophenyl)methyl]-6-fluoropyridin-2-amine is sourced from PubChem (CID 116812899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).