2-[cyanomethyl-[3-(4-fluorophenyl)-2-oxopropyl]amino]acetonitrile

C13H12FN3O — CID 62051345

IUPAC2-[cyanomethyl-[3-(4-fluorophenyl)-2-oxopropyl]amino]acetonitrile
SMILESN#CCN(CC#N)CC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C13H12FN3O/c14-12-3-1-11(2-4-12)9-13(18)10-17(7-5-15)8-6-16/h1-4H,7-10H2
InChIKeyABUYACQORIKVRG-UHFFFAOYSA-N
MW245.26 g/mol
LogP1.29
Rot. Bonds6

About 2-[cyanomethyl-[3-(4-fluorophenyl)-2-oxopropyl]amino]acetonitrile

2-[cyanomethyl-[3-(4-fluorophenyl)-2-oxopropyl]amino]acetonitrile (PubChem CID 62051345) has the molecular formula C13H12FN3O and a molecular weight of 245.26 g/mol. Its IUPAC name is 2-[cyanomethyl-[3-(4-fluorophenyl)-2-oxopropyl]amino]acetonitrile.

Molecular Properties

Compound Name2-[cyanomethyl-[3-(4-fluorophenyl)-2-oxopropyl]amino]acetonitrile
PubChem CID62051345
Molecular FormulaC13H12FN3O
Molecular Weight245.26 g/mol
Exact Mass245.10
IUPAC Name2-[cyanomethyl-[3-(4-fluorophenyl)-2-oxopropyl]amino]acetonitrile
SMILESN#CCN(CC#N)CC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C13H12FN3O/c14-12-3-1-11(2-4-12)9-13(18)10-17(7-5-15)8-6-16/h1-4H,7-10H2
InChIKeyABUYACQORIKVRG-UHFFFAOYSA-N
XLogP1.29
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-(4-fluorophenyl)-2-oxopropyl]-propan-2-ylamino]propanenitrile
CID 62035070
2-[ethyl-[3-(4-fluorophenyl)-2-oxopropyl]amino]-N,N-dimethylacetamide
CID 62034961
3-[cyanomethyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 82328504
N-(cyanomethyl)-2-(4-fluorophenyl)-N-phenylacetamide
CID 82134140
1-[cyclopropylmethyl(ethyl)amino]-3-(4-fluorophenyl)propan-2-one
CID 63955214
1-(4-fluorophenyl)-3-[2-hydroxyethyl(methyl)amino]propan-2-one
CID 62052606
5,5,5-trifluoro-1-(4-fluorophenyl)pentan-2-one
CID 64565924
2-chloro-5-[3-(4-fluorophenyl)-2-oxopropyl]benzonitrile
CID 165098058
1-[butan-2-yl(ethyl)amino]-3-(4-fluorophenyl)propan-2-one
CID 43795966
1-(4-fluorophenyl)-3-[(2-hydroxy-2-methylpropyl)-methylamino]propan-2-one
CID 79389969
1-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-3-(4-fluorophenyl)propan-2-one
CID 105415832
1-(4-fluorophenyl)-3-[methyl(2-methylsulfanylethyl)amino]propan-2-one
CID 112661956

Frequently Asked Questions

What is the IUPAC name of 2-[cyanomethyl-[3-(4-fluorophenyl)-2-oxopropyl]amino]acetonitrile?
The IUPAC name of 2-[cyanomethyl-[3-(4-fluorophenyl)-2-oxopropyl]amino]acetonitrile (CID 62051345) is 2-[cyanomethyl-[3-(4-fluorophenyl)-2-oxopropyl]amino]acetonitrile.
What is the SMILES notation for 2-[cyanomethyl-[3-(4-fluorophenyl)-2-oxopropyl]amino]acetonitrile?
The canonical SMILES for 2-[cyanomethyl-[3-(4-fluorophenyl)-2-oxopropyl]amino]acetonitrile is N#CCN(CC#N)CC(=O)Cc1ccc(F)cc1.
What is the InChIKey of 2-[cyanomethyl-[3-(4-fluorophenyl)-2-oxopropyl]amino]acetonitrile?
The InChIKey is ABUYACQORIKVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O/c14-12-3-1-11(2-4-12)9-13(18)10-17(7-5-15)8-6-16/h1-4H,7-10H2.
What are the key properties of 2-[cyanomethyl-[3-(4-fluorophenyl)-2-oxopropyl]amino]acetonitrile?
2-[cyanomethyl-[3-(4-fluorophenyl)-2-oxopropyl]amino]acetonitrile has a molecular weight of 245.26 g/mol, XLogP of 1.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyanomethyl-[3-(4-fluorophenyl)-2-oxopropyl]amino]acetonitrile is sourced from PubChem (CID 62051345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).