3-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-4-methylbenzonitrile

C14H10F3N3 — CID 166716771

IUPAC3-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1-c1nc(N)ccc1C(F)(F)F
InChIInChI=1S/C14H10F3N3/c1-8-2-3-9(7-18)6-10(8)13-11(14(15,16)17)4-5-12(19)20-13/h2-6H,1H3,(H2,19,20)
InChIKeyHQACMUZBJOWKKS-UHFFFAOYSA-N
MW277.25 g/mol
LogP3.53
Rot. Bonds1

About 3-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-4-methylbenzonitrile

3-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-4-methylbenzonitrile (PubChem CID 166716771) has the molecular formula C14H10F3N3 and a molecular weight of 277.25 g/mol. Its IUPAC name is 3-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-4-methylbenzonitrile
PubChem CID166716771
Molecular FormulaC14H10F3N3
Molecular Weight277.25 g/mol
Exact Mass277.08
IUPAC Name3-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1-c1nc(N)ccc1C(F)(F)F
InChIInChI=1S/C14H10F3N3/c1-8-2-3-9(7-18)6-10(8)13-11(14(15,16)17)4-5-12(19)20-13/h2-6H,1H3,(H2,19,20)
InChIKeyHQACMUZBJOWKKS-UHFFFAOYSA-N
XLogP3.53
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-4-methylbenzonitrile?
The IUPAC name of 3-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-4-methylbenzonitrile (CID 166716771) is 3-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-4-methylbenzonitrile.
What is the SMILES notation for 3-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-4-methylbenzonitrile?
The canonical SMILES for 3-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-4-methylbenzonitrile is Cc1ccc(C#N)cc1-c1nc(N)ccc1C(F)(F)F.
What is the InChIKey of 3-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-4-methylbenzonitrile?
The InChIKey is HQACMUZBJOWKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3/c1-8-2-3-9(7-18)6-10(8)13-11(14(15,16)17)4-5-12(19)20-13/h2-6H,1H3,(H2,19,20).
What are the key properties of 3-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-4-methylbenzonitrile?
3-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-4-methylbenzonitrile has a molecular weight of 277.25 g/mol, XLogP of 3.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-4-methylbenzonitrile is sourced from PubChem (CID 166716771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).