4-[2-(2,4-difluorophenyl)ethylamino]butanenitrile

C12H14F2N2 — CID 115231929

IUPAC4-[2-(2,4-difluorophenyl)ethylamino]butanenitrile
SMILESN#CCCCNCCc1ccc(F)cc1F
InChIInChI=1S/C12H14F2N2/c13-11-4-3-10(12(14)9-11)5-8-16-7-2-1-6-15/h3-4,9,16H,1-2,5,7-8H2
InChIKeyRMGRCYQZOJYHTA-UHFFFAOYSA-N
MW224.25 g/mol
LogP2.40
Rot. Bonds6

About 4-[2-(2,4-difluorophenyl)ethylamino]butanenitrile

4-[2-(2,4-difluorophenyl)ethylamino]butanenitrile (PubChem CID 115231929) has the molecular formula C12H14F2N2 and a molecular weight of 224.25 g/mol. Its IUPAC name is 4-[2-(2,4-difluorophenyl)ethylamino]butanenitrile.

Molecular Properties

Compound Name4-[2-(2,4-difluorophenyl)ethylamino]butanenitrile
PubChem CID115231929
Molecular FormulaC12H14F2N2
Molecular Weight224.25 g/mol
Exact Mass224.11
IUPAC Name4-[2-(2,4-difluorophenyl)ethylamino]butanenitrile
SMILESN#CCCCNCCc1ccc(F)cc1F
InChIInChI=1S/C12H14F2N2/c13-11-4-3-10(12(14)9-11)5-8-16-7-2-1-6-15/h3-4,9,16H,1-2,5,7-8H2
InChIKeyRMGRCYQZOJYHTA-UHFFFAOYSA-N
XLogP2.40
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 52.40
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

N'-[2-(2,4-difluorophenyl)ethyl]-N-methylbutane-1,4-diamine
CID 115202122
3-[2-(2,4-difluorophenyl)ethylamino]propane-1-thiol
CID 115225126
4-[(2,5-difluorophenyl)methylamino]butanenitrile
CID 63795516
2-[[2-(2,4-difluorophenyl)ethylamino]methyl]-3-methylbutanenitrile
CID 115254633
N'-[2-(2,4-difluorophenyl)ethyl]methanediamine
CID 115226055
N-[(2,4-difluorophenyl)methyl]pent-4-yn-1-amine
CID 115656482
5-(2,4-difluoroanilino)pentanenitrile
CID 60679330
2-amino-4-[2-(2,4-difluorophenyl)ethylamino]butanoic acid
CID 115241335
4-(2-fluoro-4-methylphenyl)butanenitrile
CID 83925764
1-[2-(2,4-difluorophenyl)ethylamino]-2-methylpropan-2-ol
CID 96659942
N-(3-cyanopropyl)-2,4-difluorobenzamide
CID 62667575
N'-[2-(2,5-difluorophenyl)ethyl]ethane-1,2-diamine
CID 115195405

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-difluorophenyl)ethylamino]butanenitrile?
The IUPAC name of 4-[2-(2,4-difluorophenyl)ethylamino]butanenitrile (CID 115231929) is 4-[2-(2,4-difluorophenyl)ethylamino]butanenitrile.
What is the SMILES notation for 4-[2-(2,4-difluorophenyl)ethylamino]butanenitrile?
The canonical SMILES for 4-[2-(2,4-difluorophenyl)ethylamino]butanenitrile is N#CCCCNCCc1ccc(F)cc1F.
What is the InChIKey of 4-[2-(2,4-difluorophenyl)ethylamino]butanenitrile?
The InChIKey is RMGRCYQZOJYHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2/c13-11-4-3-10(12(14)9-11)5-8-16-7-2-1-6-15/h3-4,9,16H,1-2,5,7-8H2.
What are the key properties of 4-[2-(2,4-difluorophenyl)ethylamino]butanenitrile?
4-[2-(2,4-difluorophenyl)ethylamino]butanenitrile has a molecular weight of 224.25 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-difluorophenyl)ethylamino]butanenitrile is sourced from PubChem (CID 115231929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).