3-N-[2-methyl-5-(trifluoromethyl)-4-pyridinyl]benzene-1,3-diamine

C13H12F3N3 — CID 144945750

IUPAC3-N-[2-methyl-5-(trifluoromethyl)-4-pyridinyl]benzene-1,3-diamine
SMILESCc1cc(Nc2cccc(N)c2)c(C(F)(F)F)cn1
InChIInChI=1S/C13H12F3N3/c1-8-5-12(11(7-18-8)13(14,15)16)19-10-4-2-3-9(17)6-10/h2-7H,17H2,1H3,(H,18,19)
InChIKeyBLWDRKGIGZACLC-UHFFFAOYSA-N
MW267.25 g/mol
LogP3.73
Rot. Bonds2

About 3-N-[2-methyl-5-(trifluoromethyl)-4-pyridinyl]benzene-1,3-diamine

3-N-[2-methyl-5-(trifluoromethyl)-4-pyridinyl]benzene-1,3-diamine (PubChem CID 144945750) has the molecular formula C13H12F3N3 and a molecular weight of 267.25 g/mol. Its IUPAC name is 3-N-[2-methyl-5-(trifluoromethyl)-4-pyridinyl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[2-methyl-5-(trifluoromethyl)-4-pyridinyl]benzene-1,3-diamine
PubChem CID144945750
Molecular FormulaC13H12F3N3
Molecular Weight267.25 g/mol
Exact Mass267.10
IUPAC Name3-N-[2-methyl-5-(trifluoromethyl)-4-pyridinyl]benzene-1,3-diamine
SMILESCc1cc(Nc2cccc(N)c2)c(C(F)(F)F)cn1
InChIInChI=1S/C13H12F3N3/c1-8-5-12(11(7-18-8)13(14,15)16)19-10-4-2-3-9(17)6-10/h2-7H,17H2,1H3,(H,18,19)
InChIKeyBLWDRKGIGZACLC-UHFFFAOYSA-N
XLogP3.73
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-[2-methyl-5-(trifluoromethyl)-4-pyridinyl]benzene-1,3-diamine?
The IUPAC name of 3-N-[2-methyl-5-(trifluoromethyl)-4-pyridinyl]benzene-1,3-diamine (CID 144945750) is 3-N-[2-methyl-5-(trifluoromethyl)-4-pyridinyl]benzene-1,3-diamine.
What is the SMILES notation for 3-N-[2-methyl-5-(trifluoromethyl)-4-pyridinyl]benzene-1,3-diamine?
The canonical SMILES for 3-N-[2-methyl-5-(trifluoromethyl)-4-pyridinyl]benzene-1,3-diamine is Cc1cc(Nc2cccc(N)c2)c(C(F)(F)F)cn1.
What is the InChIKey of 3-N-[2-methyl-5-(trifluoromethyl)-4-pyridinyl]benzene-1,3-diamine?
The InChIKey is BLWDRKGIGZACLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3/c1-8-5-12(11(7-18-8)13(14,15)16)19-10-4-2-3-9(17)6-10/h2-7H,17H2,1H3,(H,18,19).
What are the key properties of 3-N-[2-methyl-5-(trifluoromethyl)-4-pyridinyl]benzene-1,3-diamine?
3-N-[2-methyl-5-(trifluoromethyl)-4-pyridinyl]benzene-1,3-diamine has a molecular weight of 267.25 g/mol, XLogP of 3.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-methyl-5-(trifluoromethyl)-4-pyridinyl]benzene-1,3-diamine is sourced from PubChem (CID 144945750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).