4-amino-2,3,6-trifluorobenzonitrile

C7H3F3N2 — CID 141312081

IUPAC4-amino-2,3,6-trifluorobenzonitrile
SMILESN#Cc1c(F)cc(N)c(F)c1F
InChIInChI=1S/C7H3F3N2/c8-4-1-5(12)7(10)6(9)3(4)2-11/h1H,12H2
InChIKeyNJKNYDHTFWFZEA-UHFFFAOYSA-N
MW172.11 g/mol
LogP1.56
Rot. Bonds

About 4-amino-2,3,6-trifluorobenzonitrile

4-amino-2,3,6-trifluorobenzonitrile (PubChem CID 141312081) has the molecular formula C7H3F3N2 and a molecular weight of 172.11 g/mol. Its IUPAC name is 4-amino-2,3,6-trifluorobenzonitrile.

Molecular Properties

Compound Name4-amino-2,3,6-trifluorobenzonitrile
PubChem CID141312081
Molecular FormulaC7H3F3N2
Molecular Weight172.11 g/mol
Exact Mass172.02
IUPAC Name4-amino-2,3,6-trifluorobenzonitrile
SMILESN#Cc1c(F)cc(N)c(F)c1F
InChIInChI=1S/C7H3F3N2/c8-4-1-5(12)7(10)6(9)3(4)2-11/h1H,12H2
InChIKeyNJKNYDHTFWFZEA-UHFFFAOYSA-N
XLogP1.56
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.11
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-3,6-difluoro-5-iodobenzonitrile
CID 133054270
3-bromo-2,4,6-trifluorobenzonitrile
CID 117344080
6-amino-3-bromo-4-fluoro-2-methylbenzonitrile
CID 54107179
2-amino-3-bromo-4,6-difluorobenzonitrile
CID 102742071
2,6-difluoro-4-iodobenzonitrile
CID 19023068
2,3,5,6-tetrafluorobenzene-1,4-dicarbonitrile;2,4,5,6-tetrafluorobenzene-1,3-dicarbonitrile
CID 87620295
(3S)-3-amino-4,6-difluoro-2,3-dihydro-1H-indene-5-carbonitrile
CID 130673520
4-amino-2,3,5-trifluoro-6-(2,3,5,6-tetrafluoroanilino)benzonitrile
CID 22971706
2,4,6-trifluorobenzene-1,3,5-tricarbonitrile
CID 12745042
4-amino-5,6-difluoropyridine-2-carbonitrile
CID 70497940
3-amino-2-fluoro-6-methylbenzonitrile
CID 83410294
4-(difluoromethyl)-2,6-difluorobenzonitrile
CID 119018224

Frequently Asked Questions

What is the IUPAC name of 4-amino-2,3,6-trifluorobenzonitrile?
The IUPAC name of 4-amino-2,3,6-trifluorobenzonitrile (CID 141312081) is 4-amino-2,3,6-trifluorobenzonitrile.
What is the SMILES notation for 4-amino-2,3,6-trifluorobenzonitrile?
The canonical SMILES for 4-amino-2,3,6-trifluorobenzonitrile is N#Cc1c(F)cc(N)c(F)c1F.
What is the InChIKey of 4-amino-2,3,6-trifluorobenzonitrile?
The InChIKey is NJKNYDHTFWFZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F3N2/c8-4-1-5(12)7(10)6(9)3(4)2-11/h1H,12H2.
What are the key properties of 4-amino-2,3,6-trifluorobenzonitrile?
4-amino-2,3,6-trifluorobenzonitrile has a molecular weight of 172.11 g/mol, XLogP of 1.56, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,3,6-trifluorobenzonitrile is sourced from PubChem (CID 141312081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).