2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-(trifluoromethyl)benzonitrile

C14H17F3N2O2 — CID 106254470

IUPAC2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-(trifluoromethyl)benzonitrile
SMILESCOCCC(C)(O)CNc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C14H17F3N2O2/c1-13(20,5-6-21-2)9-19-12-4-3-11(14(15,16)17)7-10(12)8-18/h3-4,7,19-20H,5-6,9H2,1-2H3
InChIKeyLMLMRPQUZIMLFD-UHFFFAOYSA-N
MW302.30 g/mol
LogP2.78
Rot. Bonds6

About 2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-(trifluoromethyl)benzonitrile

2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-(trifluoromethyl)benzonitrile (PubChem CID 106254470) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is 2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-(trifluoromethyl)benzonitrile
PubChem CID106254470
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Name2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-(trifluoromethyl)benzonitrile
SMILESCOCCC(C)(O)CNc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C14H17F3N2O2/c1-13(20,5-6-21-2)9-19-12-4-3-11(14(15,16)17)7-10(12)8-18/h3-4,7,19-20H,5-6,9H2,1-2H3
InChIKeyLMLMRPQUZIMLFD-UHFFFAOYSA-N
XLogP2.78
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]benzonitrile
CID 106253939
4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-2-(trifluoromethyl)benzonitrile
CID 106254337
4-methoxy-2-methyl-1-[4-(trifluoromethyl)anilino]butan-2-ol
CID 106254298
N-[2-cyano-4-(trifluoromethyl)phenyl]-3-methoxypropanamide
CID 112556172
2-[2-(2-methylprop-2-enoxy)ethylamino]-5-(trifluoromethyl)benzonitrile
CID 115698517
2-(butylamino)-5-(trifluoromethyl)benzonitrile
CID 43153532
3-[2-cyano-4-(trifluoromethyl)anilino]propanoic acid
CID 43331025
2-[2-[methyl(propan-2-yl)amino]ethylamino]-5-(trifluoromethyl)benzonitrile
CID 62639916
2-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]-4-methoxybutanamide
CID 115911190
2-(3-cyanopropylamino)-5-(trifluoromethyl)benzonitrile
CID 112556126
3-[2-cyano-4-(trifluoromethyl)anilino]propanamide
CID 43553728
2-[[2-methyl-3-(methylamino)propyl]amino]-5-(trifluoromethyl)benzonitrile
CID 115303038

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-(trifluoromethyl)benzonitrile (CID 106254470) is 2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-(trifluoromethyl)benzonitrile is COCCC(C)(O)CNc1ccc(C(F)(F)F)cc1C#N.
What is the InChIKey of 2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-(trifluoromethyl)benzonitrile?
The InChIKey is LMLMRPQUZIMLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c1-13(20,5-6-21-2)9-19-12-4-3-11(14(15,16)17)7-10(12)8-18/h3-4,7,19-20H,5-6,9H2,1-2H3.
What are the key properties of 2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-(trifluoromethyl)benzonitrile?
2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-(trifluoromethyl)benzonitrile has a molecular weight of 302.30 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 106254470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).