4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]butanenitrile

C8H13F3N2O — CID 103856765

IUPAC4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]butanenitrile
SMILESN#CCCCN(CCO)CC(F)(F)F
InChIInChI=1S/C8H13F3N2O/c9-8(10,11)7-13(5-6-14)4-2-1-3-12/h14H,1-2,4-7H2
InChIKeyPADBOQIQPNXPKV-UHFFFAOYSA-N
MW210.20 g/mol
LogP1.15
Rot. Bonds6

About 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]butanenitrile

4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]butanenitrile (PubChem CID 103856765) has the molecular formula C8H13F3N2O and a molecular weight of 210.20 g/mol. Its IUPAC name is 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]butanenitrile.

Molecular Properties

Compound Name4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]butanenitrile
PubChem CID103856765
Molecular FormulaC8H13F3N2O
Molecular Weight210.20 g/mol
Exact Mass210.10
IUPAC Name4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]butanenitrile
SMILESN#CCCCN(CCO)CC(F)(F)F
InChIInChI=1S/C8H13F3N2O/c9-8(10,11)7-13(5-6-14)4-2-1-3-12/h14H,1-2,4-7H2
InChIKeyPADBOQIQPNXPKV-UHFFFAOYSA-N
XLogP1.15
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.20
LogP ≤ 51.15
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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Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]butanenitrile?
The IUPAC name of 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]butanenitrile (CID 103856765) is 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]butanenitrile.
What is the SMILES notation for 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]butanenitrile?
The canonical SMILES for 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]butanenitrile is N#CCCCN(CCO)CC(F)(F)F.
What is the InChIKey of 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]butanenitrile?
The InChIKey is PADBOQIQPNXPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O/c9-8(10,11)7-13(5-6-14)4-2-1-3-12/h14H,1-2,4-7H2.
What are the key properties of 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]butanenitrile?
4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]butanenitrile has a molecular weight of 210.20 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]butanenitrile is sourced from PubChem (CID 103856765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).