2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-5-(trifluoromethyl)benzonitrile

C14H15F3N2O2 — CID 133459087

IUPAC2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-5-(trifluoromethyl)benzonitrile
SMILESCC1(CCNc2ccc(C(F)(F)F)cc2C#N)OCCO1
InChIInChI=1S/C14H15F3N2O2/c1-13(20-6-7-21-13)4-5-19-12-3-2-11(14(15,16)17)8-10(12)9-18/h2-3,8,19H,4-7H2,1H3
InChIKeyLQNKLWXYMPBWFV-UHFFFAOYSA-N
MW300.28 g/mol
LogP3.14
Rot. Bonds4

About 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-5-(trifluoromethyl)benzonitrile

2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-5-(trifluoromethyl)benzonitrile (PubChem CID 133459087) has the molecular formula C14H15F3N2O2 and a molecular weight of 300.28 g/mol. Its IUPAC name is 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-5-(trifluoromethyl)benzonitrile
PubChem CID133459087
Molecular FormulaC14H15F3N2O2
Molecular Weight300.28 g/mol
Exact Mass300.11
IUPAC Name2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-5-(trifluoromethyl)benzonitrile
SMILESCC1(CCNc2ccc(C(F)(F)F)cc2C#N)OCCO1
InChIInChI=1S/C14H15F3N2O2/c1-13(20-6-7-21-13)4-5-19-12-3-2-11(14(15,16)17)8-10(12)9-18/h2-3,8,19H,4-7H2,1H3
InChIKeyLQNKLWXYMPBWFV-UHFFFAOYSA-N
XLogP3.14
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(butylamino)-5-(trifluoromethyl)benzonitrile
CID 43153532
2-(3-cyanopropylamino)-5-(trifluoromethyl)benzonitrile
CID 112556126
2-[2-(2-methylprop-2-enoxy)ethylamino]-5-(trifluoromethyl)benzonitrile
CID 115698517
2-[2-(cyclopropylamino)ethylamino]-5-(trifluoromethyl)benzonitrile
CID 55100935
4-acetyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]benzonitrile
CID 133459170
2-[3-(oxolan-2-yl)propylamino]-5-(trifluoromethyl)benzonitrile
CID 115911107
3-[2-cyano-4-(trifluoromethyl)anilino]propanoic acid
CID 43331025
2-[(1-methylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile
CID 63512159
2-(3-ethylsulfonylpropylamino)-5-(trifluoromethyl)benzonitrile
CID 115911140
2-[2-[methyl(propan-2-yl)amino]ethylamino]-5-(trifluoromethyl)benzonitrile
CID 62639916
2-[(3-hydroxyoxolan-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 103847650
3-[2-cyano-4-(trifluoromethyl)anilino]propanamide
CID 43553728

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-5-(trifluoromethyl)benzonitrile (CID 133459087) is 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-5-(trifluoromethyl)benzonitrile is CC1(CCNc2ccc(C(F)(F)F)cc2C#N)OCCO1.
What is the InChIKey of 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-5-(trifluoromethyl)benzonitrile?
The InChIKey is LQNKLWXYMPBWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O2/c1-13(20-6-7-21-13)4-5-19-12-3-2-11(14(15,16)17)8-10(12)9-18/h2-3,8,19H,4-7H2,1H3.
What are the key properties of 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-5-(trifluoromethyl)benzonitrile?
2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-5-(trifluoromethyl)benzonitrile has a molecular weight of 300.28 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 133459087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).