2-(3-cyanopropylamino)-5-(trifluoromethyl)benzonitrile

C12H10F3N3 — CID 112556126

IUPAC2-(3-cyanopropylamino)-5-(trifluoromethyl)benzonitrile
SMILESN#CCCCNc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C12H10F3N3/c13-12(14,15)10-3-4-11(9(7-10)8-17)18-6-2-1-5-16/h3-4,7,18H,1-2,6H2
InChIKeyYOIWVQSITDNUAC-UHFFFAOYSA-N
MW253.23 g/mol
LogP3.29
Rot. Bonds4

About 2-(3-cyanopropylamino)-5-(trifluoromethyl)benzonitrile

2-(3-cyanopropylamino)-5-(trifluoromethyl)benzonitrile (PubChem CID 112556126) has the molecular formula C12H10F3N3 and a molecular weight of 253.23 g/mol. Its IUPAC name is 2-(3-cyanopropylamino)-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(3-cyanopropylamino)-5-(trifluoromethyl)benzonitrile
PubChem CID112556126
Molecular FormulaC12H10F3N3
Molecular Weight253.23 g/mol
Exact Mass253.08
IUPAC Name2-(3-cyanopropylamino)-5-(trifluoromethyl)benzonitrile
SMILESN#CCCCNc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C12H10F3N3/c13-12(14,15)10-3-4-11(9(7-10)8-17)18-6-2-1-5-16/h3-4,7,18H,1-2,6H2
InChIKeyYOIWVQSITDNUAC-UHFFFAOYSA-N
XLogP3.29
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(butylamino)-5-(trifluoromethyl)benzonitrile
CID 43153532
2-(3-ethylsulfonylpropylamino)-5-(trifluoromethyl)benzonitrile
CID 115911140
3-[2-cyano-4-(trifluoromethyl)anilino]propanoic acid
CID 43331025
2-[2-[methyl(propan-2-yl)amino]ethylamino]-5-(trifluoromethyl)benzonitrile
CID 62639916
3-[2-cyano-4-(trifluoromethyl)anilino]propanamide
CID 43553728
2-[2-(cyclopropylamino)ethylamino]-5-(trifluoromethyl)benzonitrile
CID 55100935
4-[4-(trifluoromethyl)anilino]butanenitrile
CID 28575681
2-[3-(oxolan-2-yl)propylamino]-5-(trifluoromethyl)benzonitrile
CID 115911107
2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-5-(trifluoromethyl)benzonitrile
CID 133459087
2-(2-aminobutylamino)-5-(trifluoromethyl)benzonitrile
CID 63732029
2-[[2-methyl-3-(methylamino)propyl]amino]-5-(trifluoromethyl)benzonitrile
CID 115303038
2-(2-propylsulfonylethylamino)-5-(trifluoromethyl)benzonitrile
CID 106724278

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanopropylamino)-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(3-cyanopropylamino)-5-(trifluoromethyl)benzonitrile (CID 112556126) is 2-(3-cyanopropylamino)-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(3-cyanopropylamino)-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(3-cyanopropylamino)-5-(trifluoromethyl)benzonitrile is N#CCCCNc1ccc(C(F)(F)F)cc1C#N.
What is the InChIKey of 2-(3-cyanopropylamino)-5-(trifluoromethyl)benzonitrile?
The InChIKey is YOIWVQSITDNUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3/c13-12(14,15)10-3-4-11(9(7-10)8-17)18-6-2-1-5-16/h3-4,7,18H,1-2,6H2.
What are the key properties of 2-(3-cyanopropylamino)-5-(trifluoromethyl)benzonitrile?
2-(3-cyanopropylamino)-5-(trifluoromethyl)benzonitrile has a molecular weight of 253.23 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanopropylamino)-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 112556126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).