2-[ethyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]acetonitrile

C12H15FN2O — CID 110912728

IUPAC2-[ethyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]acetonitrile
SMILESCCN(CC#N)CC(O)c1ccc(F)cc1
InChIInChI=1S/C12H15FN2O/c1-2-15(8-7-14)9-12(16)10-3-5-11(13)6-4-10/h3-6,12,16H,2,8-9H2,1H3
InChIKeyUMNFYWAEYOUPTD-UHFFFAOYSA-N
MW222.26 g/mol
LogP1.70
Rot. Bonds5

About 2-[ethyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]acetonitrile

2-[ethyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]acetonitrile (PubChem CID 110912728) has the molecular formula C12H15FN2O and a molecular weight of 222.26 g/mol. Its IUPAC name is 2-[ethyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]acetonitrile.

Molecular Properties

Compound Name2-[ethyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]acetonitrile
PubChem CID110912728
Molecular FormulaC12H15FN2O
Molecular Weight222.26 g/mol
Exact Mass222.12
IUPAC Name2-[ethyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]acetonitrile
SMILESCCN(CC#N)CC(O)c1ccc(F)cc1
InChIInChI=1S/C12H15FN2O/c1-2-15(8-7-14)9-12(16)10-3-5-11(13)6-4-10/h3-6,12,16H,2,8-9H2,1H3
InChIKeyUMNFYWAEYOUPTD-UHFFFAOYSA-N
XLogP1.70
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[cyanomethyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]acetate
CID 111757432
2-[ethyl(2-hydroxyethyl)amino]-1-(4-fluorophenyl)ethanol
CID 82215871
4-[2-[bis(cyanomethyl)amino]-1-hydroxyethyl]benzonitrile
CID 43288643
3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-(3-methylbutyl)amino]propanenitrile
CID 111496675
3-[ethyl(propyl)amino]-1-(4-fluorophenyl)propan-1-ol
CID 55099258
2-[cyclopropylmethyl(propyl)amino]-1-(4-fluorophenyl)ethanol
CID 110883262
(1R)-2-[butyl(2-hydroxyethyl)amino]-1-(4-fluorophenyl)ethanol
CID 95170921
3-[ethyl-[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]propanenitrile
CID 111634222
3-[[2-(4-chlorophenyl)-2-hydroxyethyl]-ethylamino]-2-methylpropanenitrile
CID 110904783
2-[ethyl(2-methylpropyl)amino]-1-(4-propan-2-ylphenyl)ethanol
CID 54949371
4-[2-[ethyl(propyl)amino]-1-hydroxyethyl]benzenecarbothioamide
CID 43290632
1-[[2-(4-fluorophenyl)-2-hydroxyethyl]-propan-2-ylamino]propan-2-ol
CID 111107929

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]acetonitrile?
The IUPAC name of 2-[ethyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]acetonitrile (CID 110912728) is 2-[ethyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]acetonitrile.
What is the SMILES notation for 2-[ethyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]acetonitrile?
The canonical SMILES for 2-[ethyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]acetonitrile is CCN(CC#N)CC(O)c1ccc(F)cc1.
What is the InChIKey of 2-[ethyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]acetonitrile?
The InChIKey is UMNFYWAEYOUPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O/c1-2-15(8-7-14)9-12(16)10-3-5-11(13)6-4-10/h3-6,12,16H,2,8-9H2,1H3.
What are the key properties of 2-[ethyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]acetonitrile?
2-[ethyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]acetonitrile has a molecular weight of 222.26 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]acetonitrile is sourced from PubChem (CID 110912728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).