4-amino-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile;ethane

C10H13F3N2 — CID 144994309

IUPAC4-amino-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile;ethane
SMILESCC.N#CC1C=CC(N)=CC1C(F)(F)F
InChIInChI=1S/C8H7F3N2.C2H6/c9-8(10,11)7-3-6(13)2-1-5(7)4-12;1-2/h1-3,5,7H,13H2;1-2H3
InChIKeyQGSTWSMBHGJZRL-UHFFFAOYSA-N
MW218.22 g/mol
LogP2.74
Rot. Bonds

About 4-amino-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile;ethane

4-amino-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile;ethane (PubChem CID 144994309) has the molecular formula C10H13F3N2 and a molecular weight of 218.22 g/mol. Its IUPAC name is 4-amino-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile;ethane.

Molecular Properties

Compound Name4-amino-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile;ethane
PubChem CID144994309
Molecular FormulaC10H13F3N2
Molecular Weight218.22 g/mol
Exact Mass218.10
IUPAC Name4-amino-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile;ethane
SMILESCC.N#CC1C=CC(N)=CC1C(F)(F)F
InChIInChI=1S/C8H7F3N2.C2H6/c9-8(10,11)7-3-6(13)2-1-5(7)4-12;1-2/h1-3,5,7H,13H2;1-2H3
InChIKeyQGSTWSMBHGJZRL-UHFFFAOYSA-N
XLogP2.74
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile;ethane?
The IUPAC name of 4-amino-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile;ethane (CID 144994309) is 4-amino-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile;ethane.
What is the SMILES notation for 4-amino-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile;ethane?
The canonical SMILES for 4-amino-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile;ethane is CC.N#CC1C=CC(N)=CC1C(F)(F)F.
What is the InChIKey of 4-amino-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile;ethane?
The InChIKey is QGSTWSMBHGJZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2.C2H6/c9-8(10,11)7-3-6(13)2-1-5(7)4-12;1-2/h1-3,5,7H,13H2;1-2H3.
What are the key properties of 4-amino-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile;ethane?
4-amino-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile;ethane has a molecular weight of 218.22 g/mol, XLogP of 2.74, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile;ethane is sourced from PubChem (CID 144994309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).