2-[2-amino-5-(2,2,3,3-tetrafluoropropylamino)phenyl]acetonitrile

C11H11F4N3 — CID 106289860

IUPAC2-[2-amino-5-(2,2,3,3-tetrafluoropropylamino)phenyl]acetonitrile
SMILESN#CCc1cc(NCC(F)(F)C(F)F)ccc1N
InChIInChI=1S/C11H11F4N3/c12-10(13)11(14,15)6-18-8-1-2-9(17)7(5-8)3-4-16/h1-2,5,10,18H,3,6,17H2
InChIKeyVEOVJOHSQYTZJC-UHFFFAOYSA-N
MW261.22 g/mol
LogP2.65
Rot. Bonds5

About 2-[2-amino-5-(2,2,3,3-tetrafluoropropylamino)phenyl]acetonitrile

2-[2-amino-5-(2,2,3,3-tetrafluoropropylamino)phenyl]acetonitrile (PubChem CID 106289860) has the molecular formula C11H11F4N3 and a molecular weight of 261.22 g/mol. Its IUPAC name is 2-[2-amino-5-(2,2,3,3-tetrafluoropropylamino)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-(2,2,3,3-tetrafluoropropylamino)phenyl]acetonitrile
PubChem CID106289860
Molecular FormulaC11H11F4N3
Molecular Weight261.22 g/mol
Exact Mass261.09
IUPAC Name2-[2-amino-5-(2,2,3,3-tetrafluoropropylamino)phenyl]acetonitrile
SMILESN#CCc1cc(NCC(F)(F)C(F)F)ccc1N
InChIInChI=1S/C11H11F4N3/c12-10(13)11(14,15)6-18-8-1-2-9(17)7(5-8)3-4-16/h1-2,5,10,18H,3,6,17H2
InChIKeyVEOVJOHSQYTZJC-UHFFFAOYSA-N
XLogP2.65
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.22
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-(2,2,3,3-tetrafluoropropylamino)benzonitrile
CID 106290007
2-[2-amino-5-(2-phenylethylamino)phenyl]acetonitrile
CID 102623736
2-[2-amino-5-[2-(3,5-difluorophenyl)ethylamino]phenyl]acetonitrile
CID 102624259
2-[2-amino-5-(2-hydroxybutylamino)phenyl]acetonitrile
CID 102624703
2-[2-amino-5-(2-cyclopentylethylamino)phenyl]acetonitrile
CID 102623958
2-[2-amino-5-(methylamino)phenyl]acetonitrile
CID 102623706
2-[2-amino-5-(6-hydroxyhexylamino)phenyl]acetonitrile
CID 107843953
2-[4-amino-3-(cyanomethyl)anilino]acetic acid
CID 102624226
2-[2-amino-5-(3-methylsulfanylpropylamino)phenyl]acetonitrile
CID 102624367
2-[2-amino-5-[(3-hydroxy-2-methylbutan-2-yl)amino]phenyl]acetonitrile
CID 102624720
4-amino-3-(2,2,3,3-tetrafluoropropylamino)benzonitrile
CID 114169063
2-[4-amino-3-(cyanomethyl)anilino]-N-tert-butylacetamide
CID 102624567

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(2,2,3,3-tetrafluoropropylamino)phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-(2,2,3,3-tetrafluoropropylamino)phenyl]acetonitrile (CID 106289860) is 2-[2-amino-5-(2,2,3,3-tetrafluoropropylamino)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-(2,2,3,3-tetrafluoropropylamino)phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-(2,2,3,3-tetrafluoropropylamino)phenyl]acetonitrile is N#CCc1cc(NCC(F)(F)C(F)F)ccc1N.
What is the InChIKey of 2-[2-amino-5-(2,2,3,3-tetrafluoropropylamino)phenyl]acetonitrile?
The InChIKey is VEOVJOHSQYTZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F4N3/c12-10(13)11(14,15)6-18-8-1-2-9(17)7(5-8)3-4-16/h1-2,5,10,18H,3,6,17H2.
What are the key properties of 2-[2-amino-5-(2,2,3,3-tetrafluoropropylamino)phenyl]acetonitrile?
2-[2-amino-5-(2,2,3,3-tetrafluoropropylamino)phenyl]acetonitrile has a molecular weight of 261.22 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(2,2,3,3-tetrafluoropropylamino)phenyl]acetonitrile is sourced from PubChem (CID 106289860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).