2-[3-(oxolan-2-yl)propylamino]-5-(trifluoromethyl)benzonitrile

C15H17F3N2O — CID 115911107

IUPAC2-[3-(oxolan-2-yl)propylamino]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1NCCCC1CCCO1
InChIInChI=1S/C15H17F3N2O/c16-15(17,18)12-5-6-14(11(9-12)10-19)20-7-1-3-13-4-2-8-21-13/h5-6,9,13,20H,1-4,7-8H2
InChIKeyDVQVNKNSMLQMGN-UHFFFAOYSA-N
MW298.31 g/mol
LogP3.95
Rot. Bonds5

About 2-[3-(oxolan-2-yl)propylamino]-5-(trifluoromethyl)benzonitrile

2-[3-(oxolan-2-yl)propylamino]-5-(trifluoromethyl)benzonitrile (PubChem CID 115911107) has the molecular formula C15H17F3N2O and a molecular weight of 298.31 g/mol. Its IUPAC name is 2-[3-(oxolan-2-yl)propylamino]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[3-(oxolan-2-yl)propylamino]-5-(trifluoromethyl)benzonitrile
PubChem CID115911107
Molecular FormulaC15H17F3N2O
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name2-[3-(oxolan-2-yl)propylamino]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1NCCCC1CCCO1
InChIInChI=1S/C15H17F3N2O/c16-15(17,18)12-5-6-14(11(9-12)10-19)20-7-1-3-13-4-2-8-21-13/h5-6,9,13,20H,1-4,7-8H2
InChIKeyDVQVNKNSMLQMGN-UHFFFAOYSA-N
XLogP3.95
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(butylamino)-5-(trifluoromethyl)benzonitrile
CID 43153532
2-(3-cyanopropylamino)-5-(trifluoromethyl)benzonitrile
CID 112556126
2-[2-(cyclopropylamino)ethylamino]-5-(trifluoromethyl)benzonitrile
CID 55100935
4-methyl-3-[3-(oxolan-2-yl)propylamino]benzonitrile
CID 65163795
2-(oxolan-2-ylmethoxy)-5-(trifluoromethyl)benzonitrile
CID 43331128
5-nitro-2-[2-(oxolan-2-yl)ethylamino]benzonitrile
CID 51076332
2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-5-(trifluoromethyl)benzonitrile
CID 133459087
2-(3-ethylsulfonylpropylamino)-5-(trifluoromethyl)benzonitrile
CID 115911140
N-[2-[2-cyano-4-(trifluoromethyl)anilino]ethyl]-2-cyclopentylacetamide
CID 133360912
3-[2-cyano-4-(trifluoromethyl)anilino]propanoic acid
CID 43331025
2-[2-(cyclohexen-1-yl)ethylamino]-5-(trifluoromethyl)benzonitrile
CID 63509946
3-[2-cyano-4-(trifluoromethyl)anilino]propanamide
CID 43553728

Frequently Asked Questions

What is the IUPAC name of 2-[3-(oxolan-2-yl)propylamino]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[3-(oxolan-2-yl)propylamino]-5-(trifluoromethyl)benzonitrile (CID 115911107) is 2-[3-(oxolan-2-yl)propylamino]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[3-(oxolan-2-yl)propylamino]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[3-(oxolan-2-yl)propylamino]-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1NCCCC1CCCO1.
What is the InChIKey of 2-[3-(oxolan-2-yl)propylamino]-5-(trifluoromethyl)benzonitrile?
The InChIKey is DVQVNKNSMLQMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O/c16-15(17,18)12-5-6-14(11(9-12)10-19)20-7-1-3-13-4-2-8-21-13/h5-6,9,13,20H,1-4,7-8H2.
What are the key properties of 2-[3-(oxolan-2-yl)propylamino]-5-(trifluoromethyl)benzonitrile?
2-[3-(oxolan-2-yl)propylamino]-5-(trifluoromethyl)benzonitrile has a molecular weight of 298.31 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(oxolan-2-yl)propylamino]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 115911107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).