N-[(3-fluorophenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-amine

C13H9F4N3O2 — CID 24903250

IUPACN-[(3-fluorophenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-amine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cnc1NCc1cccc(F)c1
InChIInChI=1S/C13H9F4N3O2/c14-10-3-1-2-8(4-10)6-18-12-11(20(21)22)5-9(7-19-12)13(15,16)17/h1-5,7H,6H2,(H,18,19)
InChIKeyMYYUGBWCRRTKFQ-UHFFFAOYSA-N
MW315.23 g/mol
LogP3.76
Rot. Bonds4

About N-[(3-fluorophenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-amine

N-[(3-fluorophenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 24903250) has the molecular formula C13H9F4N3O2 and a molecular weight of 315.23 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-amine
PubChem CID24903250
Molecular FormulaC13H9F4N3O2
Molecular Weight315.23 g/mol
Exact Mass315.06
IUPAC NameN-[(3-fluorophenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-amine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cnc1NCc1cccc(F)c1
InChIInChI=1S/C13H9F4N3O2/c14-10-3-1-2-8(4-10)6-18-12-11(20(21)22)5-9(7-19-12)13(15,16)17/h1-5,7H,6H2,(H,18,19)
InChIKeyMYYUGBWCRRTKFQ-UHFFFAOYSA-N
XLogP3.76
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 53.76
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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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[(3-fluorophenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-amine (CID 24903250) is N-[(3-fluorophenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-amine is O=[N+]([O-])c1cc(C(F)(F)F)cnc1NCc1cccc(F)c1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is MYYUGBWCRRTKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F4N3O2/c14-10-3-1-2-8(4-10)6-18-12-11(20(21)22)5-9(7-19-12)13(15,16)17/h1-5,7H,6H2,(H,18,19).
What are the key properties of N-[(3-fluorophenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-amine?
N-[(3-fluorophenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 315.23 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 24903250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).