3-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]-4-(trifluoromethyl)benzonitrile

C16H20F3N3O2 — CID 86797745

IUPAC3-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]-4-(trifluoromethyl)benzonitrile
SMILESCC(O)(CNc1cc(C#N)ccc1C(F)(F)F)CN1CCOCC1
InChIInChI=1S/C16H20F3N3O2/c1-15(23,11-22-4-6-24-7-5-22)10-21-14-8-12(9-20)2-3-13(14)16(17,18)19/h2-3,8,21,23H,4-7,10-11H2,1H3
InChIKeyNIHUWXICTUBCAO-UHFFFAOYSA-N
MW343.35 g/mol
LogP2.07
Rot. Bonds5

About 3-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]-4-(trifluoromethyl)benzonitrile

3-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]-4-(trifluoromethyl)benzonitrile (PubChem CID 86797745) has the molecular formula C16H20F3N3O2 and a molecular weight of 343.35 g/mol. Its IUPAC name is 3-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]-4-(trifluoromethyl)benzonitrile
PubChem CID86797745
Molecular FormulaC16H20F3N3O2
Molecular Weight343.35 g/mol
Exact Mass343.15
IUPAC Name3-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]-4-(trifluoromethyl)benzonitrile
SMILESCC(O)(CNc1cc(C#N)ccc1C(F)(F)F)CN1CCOCC1
InChIInChI=1S/C16H20F3N3O2/c1-15(23,11-22-4-6-24-7-5-22)10-21-14-8-12(9-20)2-3-13(14)16(17,18)19/h2-3,8,21,23H,4-7,10-11H2,1H3
InChIKeyNIHUWXICTUBCAO-UHFFFAOYSA-N
XLogP2.07
TPSA68.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]-4-(trifluoromethyl)benzonitrile (CID 86797745) is 3-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]-4-(trifluoromethyl)benzonitrile is CC(O)(CNc1cc(C#N)ccc1C(F)(F)F)CN1CCOCC1.
What is the InChIKey of 3-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]-4-(trifluoromethyl)benzonitrile?
The InChIKey is NIHUWXICTUBCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O2/c1-15(23,11-22-4-6-24-7-5-22)10-21-14-8-12(9-20)2-3-13(14)16(17,18)19/h2-3,8,21,23H,4-7,10-11H2,1H3.
What are the key properties of 3-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]-4-(trifluoromethyl)benzonitrile?
3-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]-4-(trifluoromethyl)benzonitrile has a molecular weight of 343.35 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 86797745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).