2-amino-3-(5,7-dichloro-4-fluorobenzotriazol-2-yl)-2-methylpropanenitrile

C10H8Cl2FN5 — CID 66619927

IUPAC2-amino-3-(5,7-dichloro-4-fluorobenzotriazol-2-yl)-2-methylpropanenitrile
SMILESCC(N)(C#N)Cn1nc2c(Cl)cc(Cl)c(F)c2n1
InChIInChI=1S/C10H8Cl2FN5/c1-10(15,3-14)4-18-16-8-6(12)2-5(11)7(13)9(8)17-18/h2H,4,15H2,1H3
InChIKeyYHFLFCPRQVOLRT-UHFFFAOYSA-N
MW288.11 g/mol
LogP2.12
Rot. Bonds2

About 2-amino-3-(5,7-dichloro-4-fluorobenzotriazol-2-yl)-2-methylpropanenitrile

2-amino-3-(5,7-dichloro-4-fluorobenzotriazol-2-yl)-2-methylpropanenitrile (PubChem CID 66619927) has the molecular formula C10H8Cl2FN5 and a molecular weight of 288.11 g/mol. Its IUPAC name is 2-amino-3-(5,7-dichloro-4-fluorobenzotriazol-2-yl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-amino-3-(5,7-dichloro-4-fluorobenzotriazol-2-yl)-2-methylpropanenitrile
PubChem CID66619927
Molecular FormulaC10H8Cl2FN5
Molecular Weight288.11 g/mol
Exact Mass287.01
IUPAC Name2-amino-3-(5,7-dichloro-4-fluorobenzotriazol-2-yl)-2-methylpropanenitrile
SMILESCC(N)(C#N)Cn1nc2c(Cl)cc(Cl)c(F)c2n1
InChIInChI=1S/C10H8Cl2FN5/c1-10(15,3-14)4-18-16-8-6(12)2-5(11)7(13)9(8)17-18/h2H,4,15H2,1H3
InChIKeyYHFLFCPRQVOLRT-UHFFFAOYSA-N
XLogP2.12
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.11
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(5,7-dichloro-4-fluorobenzotriazol-2-yl)-2-methylpropanenitrile?
The IUPAC name of 2-amino-3-(5,7-dichloro-4-fluorobenzotriazol-2-yl)-2-methylpropanenitrile (CID 66619927) is 2-amino-3-(5,7-dichloro-4-fluorobenzotriazol-2-yl)-2-methylpropanenitrile.
What is the SMILES notation for 2-amino-3-(5,7-dichloro-4-fluorobenzotriazol-2-yl)-2-methylpropanenitrile?
The canonical SMILES for 2-amino-3-(5,7-dichloro-4-fluorobenzotriazol-2-yl)-2-methylpropanenitrile is CC(N)(C#N)Cn1nc2c(Cl)cc(Cl)c(F)c2n1.
What is the InChIKey of 2-amino-3-(5,7-dichloro-4-fluorobenzotriazol-2-yl)-2-methylpropanenitrile?
The InChIKey is YHFLFCPRQVOLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2FN5/c1-10(15,3-14)4-18-16-8-6(12)2-5(11)7(13)9(8)17-18/h2H,4,15H2,1H3.
What are the key properties of 2-amino-3-(5,7-dichloro-4-fluorobenzotriazol-2-yl)-2-methylpropanenitrile?
2-amino-3-(5,7-dichloro-4-fluorobenzotriazol-2-yl)-2-methylpropanenitrile has a molecular weight of 288.11 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(5,7-dichloro-4-fluorobenzotriazol-2-yl)-2-methylpropanenitrile is sourced from PubChem (CID 66619927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).