3-[(3-hydroxy-2-methylpropyl)amino]-4-(trifluoromethyl)benzonitrile

C12H13F3N2O — CID 86797657

IUPAC3-[(3-hydroxy-2-methylpropyl)amino]-4-(trifluoromethyl)benzonitrile
SMILESCC(CO)CNc1cc(C#N)ccc1C(F)(F)F
InChIInChI=1S/C12H13F3N2O/c1-8(7-18)6-17-11-4-9(5-16)2-3-10(11)12(13,14)15/h2-4,8,17-18H,6-7H2,1H3
InChIKeyWNZKWUOVCCBIJG-UHFFFAOYSA-N
MW258.24 g/mol
LogP2.62
Rot. Bonds4

About 3-[(3-hydroxy-2-methylpropyl)amino]-4-(trifluoromethyl)benzonitrile

3-[(3-hydroxy-2-methylpropyl)amino]-4-(trifluoromethyl)benzonitrile (PubChem CID 86797657) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is 3-[(3-hydroxy-2-methylpropyl)amino]-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-[(3-hydroxy-2-methylpropyl)amino]-4-(trifluoromethyl)benzonitrile
PubChem CID86797657
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC Name3-[(3-hydroxy-2-methylpropyl)amino]-4-(trifluoromethyl)benzonitrile
SMILESCC(CO)CNc1cc(C#N)ccc1C(F)(F)F
InChIInChI=1S/C12H13F3N2O/c1-8(7-18)6-17-11-4-9(5-16)2-3-10(11)12(13,14)15/h2-4,8,17-18H,6-7H2,1H3
InChIKeyWNZKWUOVCCBIJG-UHFFFAOYSA-N
XLogP2.62
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-hydroxy-2-methylpropyl)amino]-4-methylbenzonitrile
CID 115872017
3-[2-(4-methylpiperazin-1-yl)propylamino]-4-(trifluoromethyl)benzonitrile
CID 86797700
2-[5-cyano-2-(trifluoromethyl)anilino]-N-(2,2,2-trifluoroethyl)acetamide
CID 86797674
3-[5-methyl-2-(trifluoromethyl)anilino]propane-1,2-diol
CID 168593240
3-[[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]amino]-4-(trifluoromethyl)benzonitrile
CID 99626307
N-[2-[5-cyano-2-(trifluoromethyl)anilino]ethyl]ethanesulfonamide
CID 86797695
4-(ethylamino)-3-(trifluoromethyl)benzonitrile
CID 43687096
3-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]-4-(trifluoromethyl)benzonitrile
CID 86797745
3-[2-[4-(dimethylamino)piperidin-1-yl]ethylamino]-4-(trifluoromethyl)benzonitrile
CID 75510041
6-[(3-hydroxy-2-methylpropyl)amino]pyridazine-4-carbonitrile
CID 131076601
2-methyl-3-[2-(trifluoromethylsulfonyl)anilino]propan-1-ol
CID 61362995
N-[4-cyano-2-(trifluoromethyl)phenyl]-2-(methylamino)propanamide
CID 62637842

Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxy-2-methylpropyl)amino]-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-[(3-hydroxy-2-methylpropyl)amino]-4-(trifluoromethyl)benzonitrile (CID 86797657) is 3-[(3-hydroxy-2-methylpropyl)amino]-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-[(3-hydroxy-2-methylpropyl)amino]-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-[(3-hydroxy-2-methylpropyl)amino]-4-(trifluoromethyl)benzonitrile is CC(CO)CNc1cc(C#N)ccc1C(F)(F)F.
What is the InChIKey of 3-[(3-hydroxy-2-methylpropyl)amino]-4-(trifluoromethyl)benzonitrile?
The InChIKey is WNZKWUOVCCBIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O/c1-8(7-18)6-17-11-4-9(5-16)2-3-10(11)12(13,14)15/h2-4,8,17-18H,6-7H2,1H3.
What are the key properties of 3-[(3-hydroxy-2-methylpropyl)amino]-4-(trifluoromethyl)benzonitrile?
3-[(3-hydroxy-2-methylpropyl)amino]-4-(trifluoromethyl)benzonitrile has a molecular weight of 258.24 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxy-2-methylpropyl)amino]-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 86797657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).