3-amino-2,5,6-trifluoro-4-propan-2-ylbenzonitrile

C10H9F3N2 — CID 123423968

IUPAC3-amino-2,5,6-trifluoro-4-propan-2-ylbenzonitrile
SMILESCC(C)c1c(N)c(F)c(C#N)c(F)c1F
InChIInChI=1S/C10H9F3N2/c1-4(2)6-9(13)7(11)5(3-14)8(12)10(6)15/h4H,15H2,1-2H3
InChIKeyYGBFARLHGNHUBH-UHFFFAOYSA-N
MW214.19 g/mol
LogP2.68
Rot. Bonds1

About 3-amino-2,5,6-trifluoro-4-propan-2-ylbenzonitrile

3-amino-2,5,6-trifluoro-4-propan-2-ylbenzonitrile (PubChem CID 123423968) has the molecular formula C10H9F3N2 and a molecular weight of 214.19 g/mol. Its IUPAC name is 3-amino-2,5,6-trifluoro-4-propan-2-ylbenzonitrile.

Molecular Properties

Compound Name3-amino-2,5,6-trifluoro-4-propan-2-ylbenzonitrile
PubChem CID123423968
Molecular FormulaC10H9F3N2
Molecular Weight214.19 g/mol
Exact Mass214.07
IUPAC Name3-amino-2,5,6-trifluoro-4-propan-2-ylbenzonitrile
SMILESCC(C)c1c(N)c(F)c(C#N)c(F)c1F
InChIInChI=1S/C10H9F3N2/c1-4(2)6-9(13)7(11)5(3-14)8(12)10(6)15/h4H,15H2,1-2H3
InChIKeyYGBFARLHGNHUBH-UHFFFAOYSA-N
XLogP2.68
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.19
LogP ≤ 52.68
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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Frequently Asked Questions

What is the IUPAC name of 3-amino-2,5,6-trifluoro-4-propan-2-ylbenzonitrile?
The IUPAC name of 3-amino-2,5,6-trifluoro-4-propan-2-ylbenzonitrile (CID 123423968) is 3-amino-2,5,6-trifluoro-4-propan-2-ylbenzonitrile.
What is the SMILES notation for 3-amino-2,5,6-trifluoro-4-propan-2-ylbenzonitrile?
The canonical SMILES for 3-amino-2,5,6-trifluoro-4-propan-2-ylbenzonitrile is CC(C)c1c(N)c(F)c(C#N)c(F)c1F.
What is the InChIKey of 3-amino-2,5,6-trifluoro-4-propan-2-ylbenzonitrile?
The InChIKey is YGBFARLHGNHUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2/c1-4(2)6-9(13)7(11)5(3-14)8(12)10(6)15/h4H,15H2,1-2H3.
What are the key properties of 3-amino-2,5,6-trifluoro-4-propan-2-ylbenzonitrile?
3-amino-2,5,6-trifluoro-4-propan-2-ylbenzonitrile has a molecular weight of 214.19 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,5,6-trifluoro-4-propan-2-ylbenzonitrile is sourced from PubChem (CID 123423968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).