2-[3-(methylamino)piperidin-1-yl]-5-(trifluoromethyl)benzonitrile

C14H16F3N3 — CID 62547609

IUPAC2-[3-(methylamino)piperidin-1-yl]-5-(trifluoromethyl)benzonitrile
SMILESCNC1CCCN(c2ccc(C(F)(F)F)cc2C#N)C1
InChIInChI=1S/C14H16F3N3/c1-19-12-3-2-6-20(9-12)13-5-4-11(14(15,16)17)7-10(13)8-18/h4-5,7,12,19H,2-3,6,9H2,1H3
InChIKeySYXYBEDBAXQCGZ-UHFFFAOYSA-N
MW283.30 g/mol
LogP2.77
Rot. Bonds2

About 2-[3-(methylamino)piperidin-1-yl]-5-(trifluoromethyl)benzonitrile

2-[3-(methylamino)piperidin-1-yl]-5-(trifluoromethyl)benzonitrile (PubChem CID 62547609) has the molecular formula C14H16F3N3 and a molecular weight of 283.30 g/mol. Its IUPAC name is 2-[3-(methylamino)piperidin-1-yl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[3-(methylamino)piperidin-1-yl]-5-(trifluoromethyl)benzonitrile
PubChem CID62547609
Molecular FormulaC14H16F3N3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Name2-[3-(methylamino)piperidin-1-yl]-5-(trifluoromethyl)benzonitrile
SMILESCNC1CCCN(c2ccc(C(F)(F)F)cc2C#N)C1
InChIInChI=1S/C14H16F3N3/c1-19-12-3-2-6-20(9-12)13-5-4-11(14(15,16)17)7-10(13)8-18/h4-5,7,12,19H,2-3,6,9H2,1H3
InChIKeySYXYBEDBAXQCGZ-UHFFFAOYSA-N
XLogP2.77
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(methylamino)piperidin-1-yl]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[3-(methylamino)piperidin-1-yl]-5-(trifluoromethyl)benzonitrile (CID 62547609) is 2-[3-(methylamino)piperidin-1-yl]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[3-(methylamino)piperidin-1-yl]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[3-(methylamino)piperidin-1-yl]-5-(trifluoromethyl)benzonitrile is CNC1CCCN(c2ccc(C(F)(F)F)cc2C#N)C1.
What is the InChIKey of 2-[3-(methylamino)piperidin-1-yl]-5-(trifluoromethyl)benzonitrile?
The InChIKey is SYXYBEDBAXQCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3/c1-19-12-3-2-6-20(9-12)13-5-4-11(14(15,16)17)7-10(13)8-18/h4-5,7,12,19H,2-3,6,9H2,1H3.
What are the key properties of 2-[3-(methylamino)piperidin-1-yl]-5-(trifluoromethyl)benzonitrile?
2-[3-(methylamino)piperidin-1-yl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 283.30 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methylamino)piperidin-1-yl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 62547609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).