5-(pent-4-ynylamino)-2-(trifluoromethyl)benzonitrile

C13H11F3N2 — CID 113459943

IUPAC5-(pent-4-ynylamino)-2-(trifluoromethyl)benzonitrile
SMILESC#CCCCNc1ccc(C(F)(F)F)c(C#N)c1
InChIInChI=1S/C13H11F3N2/c1-2-3-4-7-18-11-5-6-12(13(14,15)16)10(8-11)9-17/h1,5-6,8,18H,3-4,7H2
InChIKeyGUZDNRBGJRLDAP-UHFFFAOYSA-N
MW252.24 g/mol
LogP3.40
Rot. Bonds4

About 5-(pent-4-ynylamino)-2-(trifluoromethyl)benzonitrile

5-(pent-4-ynylamino)-2-(trifluoromethyl)benzonitrile (PubChem CID 113459943) has the molecular formula C13H11F3N2 and a molecular weight of 252.24 g/mol. Its IUPAC name is 5-(pent-4-ynylamino)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-(pent-4-ynylamino)-2-(trifluoromethyl)benzonitrile
PubChem CID113459943
Molecular FormulaC13H11F3N2
Molecular Weight252.24 g/mol
Exact Mass252.09
IUPAC Name5-(pent-4-ynylamino)-2-(trifluoromethyl)benzonitrile
SMILESC#CCCCNc1ccc(C(F)(F)F)c(C#N)c1
InChIInChI=1S/C13H11F3N2/c1-2-3-4-7-18-11-5-6-12(13(14,15)16)10(8-11)9-17/h1,5-6,8,18H,3-4,7H2
InChIKeyGUZDNRBGJRLDAP-UHFFFAOYSA-N
XLogP3.40
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-pent-4-ynyl-3-(trifluoromethyl)aniline
CID 113343829
2-nitro-5-(pent-4-ynylamino)benzonitrile
CID 104843972
5-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-(trifluoromethyl)benzonitrile
CID 115360432
5-(2,2-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
CID 103461766
2-nitro-4-(pent-4-ynylamino)benzonitrile
CID 106222296
5-(3-hydroxypentylamino)-2-(trifluoromethyl)benzonitrile
CID 104844156
5-(2-ethylsulfinylethylamino)-2-(trifluoromethyl)benzonitrile
CID 104843765
5-(3-methylpentan-3-ylamino)-2-(trifluoromethyl)benzonitrile
CID 106328917
4-(3-aminopropylamino)-2-(trifluoromethyl)benzonitrile
CID 43138489
3-(pent-4-ynylamino)benzonitrile
CID 115871888
4-(pentylamino)-2-(trifluoromethyl)benzonitrile
CID 43138516
5-(2-methoxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 102698213

Frequently Asked Questions

What is the IUPAC name of 5-(pent-4-ynylamino)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-(pent-4-ynylamino)-2-(trifluoromethyl)benzonitrile (CID 113459943) is 5-(pent-4-ynylamino)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-(pent-4-ynylamino)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-(pent-4-ynylamino)-2-(trifluoromethyl)benzonitrile is C#CCCCNc1ccc(C(F)(F)F)c(C#N)c1.
What is the InChIKey of 5-(pent-4-ynylamino)-2-(trifluoromethyl)benzonitrile?
The InChIKey is GUZDNRBGJRLDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2/c1-2-3-4-7-18-11-5-6-12(13(14,15)16)10(8-11)9-17/h1,5-6,8,18H,3-4,7H2.
What are the key properties of 5-(pent-4-ynylamino)-2-(trifluoromethyl)benzonitrile?
5-(pent-4-ynylamino)-2-(trifluoromethyl)benzonitrile has a molecular weight of 252.24 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(pent-4-ynylamino)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 113459943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).