4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]butanenitrile

C12H15FN2 — CID 81348362

IUPAC4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]butanenitrile
SMILESC[C@@H](NCCCC#N)c1ccc(F)cc1
InChIInChI=1S/C12H15FN2/c1-10(15-9-3-2-8-14)11-4-6-12(13)7-5-11/h4-7,10,15H,2-3,9H2,1H3/t10-/m1/s1
InChIKeyDCPUADBDKOJSQH-SNVBAGLBSA-N
MW206.26 g/mol
LogP2.78
Rot. Bonds5

About 4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]butanenitrile

4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]butanenitrile (PubChem CID 81348362) has the molecular formula C12H15FN2 and a molecular weight of 206.26 g/mol. Its IUPAC name is 4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]butanenitrile.

Molecular Properties

Compound Name4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]butanenitrile
PubChem CID81348362
Molecular FormulaC12H15FN2
Molecular Weight206.26 g/mol
Exact Mass206.12
IUPAC Name4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]butanenitrile
SMILESC[C@@H](NCCCC#N)c1ccc(F)cc1
InChIInChI=1S/C12H15FN2/c1-10(15-9-3-2-8-14)11-4-6-12(13)7-5-11/h4-7,10,15H,2-3,9H2,1H3/t10-/m1/s1
InChIKeyDCPUADBDKOJSQH-SNVBAGLBSA-N
XLogP2.78
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)-5-[1-(4-fluorophenyl)ethylamino]pentanenitrile
CID 70242162
N-[1-(4-fluorophenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 43180866
5-[[(1R)-1-pyridin-4-ylethyl]amino]pentanenitrile
CID 81410148
N'-[1-(4-fluorophenyl)ethyl]ethane-1,2-diamine
CID 60887762
3-[1-(4-chlorophenyl)ethylamino]propanenitrile
CID 43183179
5-[1-(5-fluoro-3-pyridinyl)ethylamino]pentanenitrile
CID 115716617
3-butoxy-N-[1-(4-fluorophenyl)ethyl]propan-1-amine
CID 113219272
4-[[(1S)-1-pyridin-3-ylethyl]amino]butanenitrile
CID 81404677
N-ethyl-1-(4-fluorophenyl)ethanamine
CID 21251078
3-[1-[4-(dimethylamino)phenyl]ethylamino]propanenitrile
CID 43771530
4-[1-(3-bromophenyl)ethylamino]butanenitrile
CID 61021299
N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-methoxyethoxy)propan-1-amine
CID 28720966

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]butanenitrile?
The IUPAC name of 4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]butanenitrile (CID 81348362) is 4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]butanenitrile.
What is the SMILES notation for 4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]butanenitrile?
The canonical SMILES for 4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]butanenitrile is C[C@@H](NCCCC#N)c1ccc(F)cc1.
What is the InChIKey of 4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]butanenitrile?
The InChIKey is DCPUADBDKOJSQH-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H15FN2/c1-10(15-9-3-2-8-14)11-4-6-12(13)7-5-11/h4-7,10,15H,2-3,9H2,1H3/t10-/m1/s1.
What are the key properties of 4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]butanenitrile?
4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]butanenitrile has a molecular weight of 206.26 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]butanenitrile is sourced from PubChem (CID 81348362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).