5-[1-(3-fluorophenyl)ethylamino]-2,2-dimethylpentanenitrile

C15H21FN2 — CID 65253932

IUPAC5-[1-(3-fluorophenyl)ethylamino]-2,2-dimethylpentanenitrile
SMILESCC(NCCCC(C)(C)C#N)c1cccc(F)c1
InChIInChI=1S/C15H21FN2/c1-12(13-6-4-7-14(16)10-13)18-9-5-8-15(2,3)11-17/h4,6-7,10,12,18H,5,8-9H2,1-3H3
InChIKeyYUVPVJDRVRUFNQ-UHFFFAOYSA-N
MW248.34 g/mol
LogP3.81
Rot. Bonds6

About 5-[1-(3-fluorophenyl)ethylamino]-2,2-dimethylpentanenitrile

5-[1-(3-fluorophenyl)ethylamino]-2,2-dimethylpentanenitrile (PubChem CID 65253932) has the molecular formula C15H21FN2 and a molecular weight of 248.34 g/mol. Its IUPAC name is 5-[1-(3-fluorophenyl)ethylamino]-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-[1-(3-fluorophenyl)ethylamino]-2,2-dimethylpentanenitrile
PubChem CID65253932
Molecular FormulaC15H21FN2
Molecular Weight248.34 g/mol
Exact Mass248.17
IUPAC Name5-[1-(3-fluorophenyl)ethylamino]-2,2-dimethylpentanenitrile
SMILESCC(NCCCC(C)(C)C#N)c1cccc(F)c1
InChIInChI=1S/C15H21FN2/c1-12(13-6-4-7-14(16)10-13)18-9-5-8-15(2,3)11-17/h4,6-7,10,12,18H,5,8-9H2,1-3H3
InChIKeyYUVPVJDRVRUFNQ-UHFFFAOYSA-N
XLogP3.81
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 53.81
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

6-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2,2-dimethylhexanenitrile
CID 106709481
4-[1-(3-fluorophenyl)ethylamino]-2,2-dimethylbutanenitrile
CID 65248124
6-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2,2-dimethylhexanenitrile
CID 106709482
5-(3-fluoroanilino)-2,2-dimethylpentanenitrile
CID 65256904
2,2-dimethyl-5-[[(1R)-1-pyridin-4-ylethyl]amino]pentanenitrile
CID 81410476
2,2-dimethyl-5-[1-(4-methylphenyl)ethylamino]pentanenitrile
CID 65254256
N-[(1R)-1-(3-fluorophenyl)ethyl]-4-methylpentan-1-amine
CID 83155543
5-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2,2-dimethylpentanenitrile
CID 81353286
N-[1-(3-fluorophenyl)ethyl]octan-1-amine
CID 43085696
2,2-dimethyl-4-[[(1S)-1-phenylethyl]amino]butanenitrile
CID 65252952
N-[1-(3-fluorophenyl)ethyl]hex-5-yn-1-amine
CID 115693973
2,2-dimethyl-6-[[(1R)-1-pyridin-3-ylethyl]amino]hexanenitrile
CID 106709505

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-fluorophenyl)ethylamino]-2,2-dimethylpentanenitrile?
The IUPAC name of 5-[1-(3-fluorophenyl)ethylamino]-2,2-dimethylpentanenitrile (CID 65253932) is 5-[1-(3-fluorophenyl)ethylamino]-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-[1-(3-fluorophenyl)ethylamino]-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-[1-(3-fluorophenyl)ethylamino]-2,2-dimethylpentanenitrile is CC(NCCCC(C)(C)C#N)c1cccc(F)c1.
What is the InChIKey of 5-[1-(3-fluorophenyl)ethylamino]-2,2-dimethylpentanenitrile?
The InChIKey is YUVPVJDRVRUFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2/c1-12(13-6-4-7-14(16)10-13)18-9-5-8-15(2,3)11-17/h4,6-7,10,12,18H,5,8-9H2,1-3H3.
What are the key properties of 5-[1-(3-fluorophenyl)ethylamino]-2,2-dimethylpentanenitrile?
5-[1-(3-fluorophenyl)ethylamino]-2,2-dimethylpentanenitrile has a molecular weight of 248.34 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-fluorophenyl)ethylamino]-2,2-dimethylpentanenitrile is sourced from PubChem (CID 65253932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).