4-[2-(1-aminoethyl)morpholin-4-yl]-2-(trifluoromethyl)benzonitrile

C14H16F3N3O — CID 115315825

IUPAC4-[2-(1-aminoethyl)morpholin-4-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC(N)C1CN(c2ccc(C#N)c(C(F)(F)F)c2)CCO1
InChIInChI=1S/C14H16F3N3O/c1-9(19)13-8-20(4-5-21-13)11-3-2-10(7-18)12(6-11)14(15,16)17/h2-3,6,9,13H,4-5,8,19H2,1H3
InChIKeyPVEAUWZQUJHITD-UHFFFAOYSA-N
MW299.30 g/mol
LogP2.13
Rot. Bonds2

About 4-[2-(1-aminoethyl)morpholin-4-yl]-2-(trifluoromethyl)benzonitrile

4-[2-(1-aminoethyl)morpholin-4-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 115315825) has the molecular formula C14H16F3N3O and a molecular weight of 299.30 g/mol. Its IUPAC name is 4-[2-(1-aminoethyl)morpholin-4-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[2-(1-aminoethyl)morpholin-4-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID115315825
Molecular FormulaC14H16F3N3O
Molecular Weight299.30 g/mol
Exact Mass299.12
IUPAC Name4-[2-(1-aminoethyl)morpholin-4-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC(N)C1CN(c2ccc(C#N)c(C(F)(F)F)c2)CCO1
InChIInChI=1S/C14H16F3N3O/c1-9(19)13-8-20(4-5-21-13)11-3-2-10(7-18)12(6-11)14(15,16)17/h2-3,6,9,13H,4-5,8,19H2,1H3
InChIKeyPVEAUWZQUJHITD-UHFFFAOYSA-N
XLogP2.13
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(1-aminoethyl)morpholin-4-yl]-2-chlorobenzonitrile
CID 115315812
2-[2-(1-aminoethyl)morpholin-4-yl]benzonitrile
CID 113285117
4-[2-(1-aminoethyl)morpholin-4-yl]-3-chlorobenzonitrile
CID 115315958
4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile
CID 43320619
4-[(3R)-4-(4-hydroxyphenyl)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 168992767
1-[4-(2,6-dimethyl-4-pyridinyl)morpholin-2-yl]ethanamine
CID 114272217
4-(1-oxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 60584985
4-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 138991932
ethyl 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-4-carboxylate
CID 155926288
4-(3,6-dihydro-2H-pyridin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 115969562
4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 43581814
4-thiomorpholin-4-yl-2-(trifluoromethyl)benzonitrile
CID 43138542

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-aminoethyl)morpholin-4-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[2-(1-aminoethyl)morpholin-4-yl]-2-(trifluoromethyl)benzonitrile (CID 115315825) is 4-[2-(1-aminoethyl)morpholin-4-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[2-(1-aminoethyl)morpholin-4-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[2-(1-aminoethyl)morpholin-4-yl]-2-(trifluoromethyl)benzonitrile is CC(N)C1CN(c2ccc(C#N)c(C(F)(F)F)c2)CCO1.
What is the InChIKey of 4-[2-(1-aminoethyl)morpholin-4-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is PVEAUWZQUJHITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O/c1-9(19)13-8-20(4-5-21-13)11-3-2-10(7-18)12(6-11)14(15,16)17/h2-3,6,9,13H,4-5,8,19H2,1H3.
What are the key properties of 4-[2-(1-aminoethyl)morpholin-4-yl]-2-(trifluoromethyl)benzonitrile?
4-[2-(1-aminoethyl)morpholin-4-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 299.30 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-aminoethyl)morpholin-4-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 115315825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).