2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)benzonitrile

C14H17F3N2O — CID 79379079

IUPAC2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)benzonitrile
SMILESCCN(CC(C)(C)O)c1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C14H17F3N2O/c1-4-19(9-13(2,3)20)12-6-5-11(14(15,16)17)7-10(12)8-18/h5-7,20H,4,9H2,1-3H3
InChIKeyUAIBKDQPECKYNX-UHFFFAOYSA-N
MW286.30 g/mol
LogP3.17
Rot. Bonds4

About 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)benzonitrile

2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)benzonitrile (PubChem CID 79379079) has the molecular formula C14H17F3N2O and a molecular weight of 286.30 g/mol. Its IUPAC name is 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)benzonitrile
PubChem CID79379079
Molecular FormulaC14H17F3N2O
Molecular Weight286.30 g/mol
Exact Mass286.13
IUPAC Name2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)benzonitrile
SMILESCCN(CC(C)(C)O)c1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C14H17F3N2O/c1-4-19(9-13(2,3)20)12-6-5-11(14(15,16)17)7-10(12)8-18/h5-7,20H,4,9H2,1-3H3
InChIKeyUAIBKDQPECKYNX-UHFFFAOYSA-N
XLogP3.17
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)benzonitrile (CID 79379079) is 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)benzonitrile is CCN(CC(C)(C)O)c1ccc(C(F)(F)F)cc1C#N.
What is the InChIKey of 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)benzonitrile?
The InChIKey is UAIBKDQPECKYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O/c1-4-19(9-13(2,3)20)12-6-5-11(14(15,16)17)7-10(12)8-18/h5-7,20H,4,9H2,1-3H3.
What are the key properties of 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)benzonitrile?
2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)benzonitrile has a molecular weight of 286.30 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 79379079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).