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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Related Compounds

3-[2-[4-(dimethylamino)piperidin-1-yl]ethylamino]-4-(trifluoromethyl)benzonitrile
CID 75510041
3-[(3-hydroxy-2-methylpropyl)amino]-4-(trifluoromethyl)benzonitrile
CID 86797657
3-[2-(4-methylpiperazin-1-yl)propylamino]-4-(trifluoromethyl)benzonitrile
CID 86797700
1-[(3-fluoro-2-pyridinyl)amino]-2-methyl-3-morpholin-4-ylpropan-2-ol
CID 75430513
2-[5-cyano-2-(trifluoromethyl)anilino]-N-(2,2,2-trifluoroethyl)acetamide
CID 86797674
1-[(6-chloro-2-methylpyrimidin-4-yl)amino]-2-methyl-3-morpholin-4-ylpropan-2-ol
CID 71996182
(2S)-1-[(6,8-difluoroquinolin-4-yl)amino]-2-methyl-3-morpholin-4-ylpropan-2-ol
CID 99712353
3-[[(2S,4S)-2-methyloxan-4-yl]amino]-4-(trifluoromethyl)benzonitrile
CID 125138104
N-[2-[5-cyano-2-(trifluoromethyl)anilino]ethyl]ethanesulfonamide
CID 86797695
4-[(4-methoxyoxan-4-yl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 133400079
3-fluoro-4-[(2-hydroxy-2,4-dimethylpentyl)amino]benzonitrile
CID 66180391
1-(furan-2-ylmethylamino)-2-methyl-3-morpholin-4-ylpropan-2-ol
CID 111468223

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).