4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-nitro-N-propan-2-ylaniline

C15H13ClF3N3O2 — CID 22114839

IUPAC4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-nitro-N-propan-2-ylaniline
SMILESCC(C)Nc1ccc(-c2ncc(C(F)(F)F)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H13ClF3N3O2/c1-8(2)21-12-4-3-9(5-13(12)22(23)24)14-11(16)6-10(7-20-14)15(17,18)19/h3-8,21H,1-2H3
InChIKeyPBCRIAYGRDUJKR-UHFFFAOYSA-N
MW359.74 g/mol
LogP5.15
Rot. Bonds4

About 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-nitro-N-propan-2-ylaniline

4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-nitro-N-propan-2-ylaniline (PubChem CID 22114839) has the molecular formula C15H13ClF3N3O2 and a molecular weight of 359.74 g/mol. Its IUPAC name is 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-nitro-N-propan-2-ylaniline.

Molecular Properties

Compound Name4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-nitro-N-propan-2-ylaniline
PubChem CID22114839
Molecular FormulaC15H13ClF3N3O2
Molecular Weight359.74 g/mol
Exact Mass359.06
IUPAC Name4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-nitro-N-propan-2-ylaniline
SMILESCC(C)Nc1ccc(-c2ncc(C(F)(F)F)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H13ClF3N3O2/c1-8(2)21-12-4-3-9(5-13(12)22(23)24)14-11(16)6-10(7-20-14)15(17,18)19/h3-8,21H,1-2H3
InChIKeyPBCRIAYGRDUJKR-UHFFFAOYSA-N
XLogP5.15
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.74
LogP ≤ 55.15
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 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-nitro-N-propan-2-ylaniline?
The IUPAC name of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-nitro-N-propan-2-ylaniline (CID 22114839) is 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-nitro-N-propan-2-ylaniline.
What is the SMILES notation for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-nitro-N-propan-2-ylaniline?
The canonical SMILES for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-nitro-N-propan-2-ylaniline is CC(C)Nc1ccc(-c2ncc(C(F)(F)F)cc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-nitro-N-propan-2-ylaniline?
The InChIKey is PBCRIAYGRDUJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3N3O2/c1-8(2)21-12-4-3-9(5-13(12)22(23)24)14-11(16)6-10(7-20-14)15(17,18)19/h3-8,21H,1-2H3.
What are the key properties of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-nitro-N-propan-2-ylaniline?
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-nitro-N-propan-2-ylaniline has a molecular weight of 359.74 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-nitro-N-propan-2-ylaniline is sourced from PubChem (CID 22114839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).