2-[5,7-bis(trifluoromethyl)-1,8-naphthyridin-2-yl]-2-(4-methylphenyl)acetonitrile

C19H11F6N3 — CID 5133345

IUPAC2-[5,7-bis(trifluoromethyl)-1,8-naphthyridin-2-yl]-2-(4-methylphenyl)acetonitrile
SMILESCc1ccc(C(C#N)c2ccc3c(C(F)(F)F)cc(C(F)(F)F)nc3n2)cc1
InChIInChI=1S/C19H11F6N3/c1-10-2-4-11(5-3-10)13(9-26)15-7-6-12-14(18(20,21)22)8-16(19(23,24)25)28-17(12)27-15/h2-8,13H,1H3
InChIKeyYGKJCHLQHUILMM-UHFFFAOYSA-N
MW395.31 g/mol
LogP5.63
Rot. Bonds2

About 2-[5,7-bis(trifluoromethyl)-1,8-naphthyridin-2-yl]-2-(4-methylphenyl)acetonitrile

2-[5,7-bis(trifluoromethyl)-1,8-naphthyridin-2-yl]-2-(4-methylphenyl)acetonitrile (PubChem CID 5133345) has the molecular formula C19H11F6N3 and a molecular weight of 395.31 g/mol. Its IUPAC name is 2-[5,7-bis(trifluoromethyl)-1,8-naphthyridin-2-yl]-2-(4-methylphenyl)acetonitrile.

Molecular Properties

Compound Name2-[5,7-bis(trifluoromethyl)-1,8-naphthyridin-2-yl]-2-(4-methylphenyl)acetonitrile
PubChem CID5133345
Molecular FormulaC19H11F6N3
Molecular Weight395.31 g/mol
Exact Mass395.09
IUPAC Name2-[5,7-bis(trifluoromethyl)-1,8-naphthyridin-2-yl]-2-(4-methylphenyl)acetonitrile
SMILESCc1ccc(C(C#N)c2ccc3c(C(F)(F)F)cc(C(F)(F)F)nc3n2)cc1
InChIInChI=1S/C19H11F6N3/c1-10-2-4-11(5-3-10)13(9-26)15-7-6-12-14(18(20,21)22)8-16(19(23,24)25)28-17(12)27-15/h2-8,13H,1H3
InChIKeyYGKJCHLQHUILMM-UHFFFAOYSA-N
XLogP5.63
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.31
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5,7-bis(trifluoromethyl)-1,8-naphthyridin-2-yl]-2-(4-methylphenyl)acetonitrile?
The IUPAC name of 2-[5,7-bis(trifluoromethyl)-1,8-naphthyridin-2-yl]-2-(4-methylphenyl)acetonitrile (CID 5133345) is 2-[5,7-bis(trifluoromethyl)-1,8-naphthyridin-2-yl]-2-(4-methylphenyl)acetonitrile.
What is the SMILES notation for 2-[5,7-bis(trifluoromethyl)-1,8-naphthyridin-2-yl]-2-(4-methylphenyl)acetonitrile?
The canonical SMILES for 2-[5,7-bis(trifluoromethyl)-1,8-naphthyridin-2-yl]-2-(4-methylphenyl)acetonitrile is Cc1ccc(C(C#N)c2ccc3c(C(F)(F)F)cc(C(F)(F)F)nc3n2)cc1.
What is the InChIKey of 2-[5,7-bis(trifluoromethyl)-1,8-naphthyridin-2-yl]-2-(4-methylphenyl)acetonitrile?
The InChIKey is YGKJCHLQHUILMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F6N3/c1-10-2-4-11(5-3-10)13(9-26)15-7-6-12-14(18(20,21)22)8-16(19(23,24)25)28-17(12)27-15/h2-8,13H,1H3.
What are the key properties of 2-[5,7-bis(trifluoromethyl)-1,8-naphthyridin-2-yl]-2-(4-methylphenyl)acetonitrile?
2-[5,7-bis(trifluoromethyl)-1,8-naphthyridin-2-yl]-2-(4-methylphenyl)acetonitrile has a molecular weight of 395.31 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,7-bis(trifluoromethyl)-1,8-naphthyridin-2-yl]-2-(4-methylphenyl)acetonitrile is sourced from PubChem (CID 5133345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).