5-nitro-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridin-2-amine

C14H12F3N3O2 — CID 42954862

IUPAC5-nitro-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridin-2-amine
SMILESCC(Nc1ccc([N+](=O)[O-])cn1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H12F3N3O2/c1-9(10-2-4-11(5-3-10)14(15,16)17)19-13-7-6-12(8-18-13)20(21)22/h2-9H,1H3,(H,18,19)
InChIKeyAIUUNDCHFCMCIF-UHFFFAOYSA-N
MW311.26 g/mol
LogP4.18
Rot. Bonds4

About 5-nitro-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridin-2-amine

5-nitro-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridin-2-amine (PubChem CID 42954862) has the molecular formula C14H12F3N3O2 and a molecular weight of 311.26 g/mol. Its IUPAC name is 5-nitro-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridin-2-amine.

Molecular Properties

Compound Name5-nitro-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridin-2-amine
PubChem CID42954862
Molecular FormulaC14H12F3N3O2
Molecular Weight311.26 g/mol
Exact Mass311.09
IUPAC Name5-nitro-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridin-2-amine
SMILESCC(Nc1ccc([N+](=O)[O-])cn1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H12F3N3O2/c1-9(10-2-4-11(5-3-10)14(15,16)17)19-13-7-6-12(8-18-13)20(21)22/h2-9H,1H3,(H,18,19)
InChIKeyAIUUNDCHFCMCIF-UHFFFAOYSA-N
XLogP4.18
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 54.18
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 5-nitro-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridin-2-amine?
The IUPAC name of 5-nitro-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridin-2-amine (CID 42954862) is 5-nitro-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridin-2-amine.
What is the SMILES notation for 5-nitro-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridin-2-amine?
The canonical SMILES for 5-nitro-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridin-2-amine is CC(Nc1ccc([N+](=O)[O-])cn1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-nitro-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridin-2-amine?
The InChIKey is AIUUNDCHFCMCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O2/c1-9(10-2-4-11(5-3-10)14(15,16)17)19-13-7-6-12(8-18-13)20(21)22/h2-9H,1H3,(H,18,19).
What are the key properties of 5-nitro-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridin-2-amine?
5-nitro-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridin-2-amine has a molecular weight of 311.26 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridin-2-amine is sourced from PubChem (CID 42954862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).