5-(4-aminobut-1-enyl)-2-(trifluoromethoxy)aniline

C11H13F3N2O — CID 170487799

IUPAC5-(4-aminobut-1-enyl)-2-(trifluoromethoxy)aniline
SMILESNCCC=Cc1ccc(OC(F)(F)F)c(N)c1
InChIInChI=1S/C11H13F3N2O/c12-11(13,14)17-10-5-4-8(7-9(10)16)3-1-2-6-15/h1,3-5,7H,2,6,15-16H2
InChIKeySDYKDCBTAKWERM-UHFFFAOYSA-N
MW246.23 g/mol
LogP2.53
Rot. Bonds4

About 5-(4-aminobut-1-enyl)-2-(trifluoromethoxy)aniline

5-(4-aminobut-1-enyl)-2-(trifluoromethoxy)aniline (PubChem CID 170487799) has the molecular formula C11H13F3N2O and a molecular weight of 246.23 g/mol. Its IUPAC name is 5-(4-aminobut-1-enyl)-2-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name5-(4-aminobut-1-enyl)-2-(trifluoromethoxy)aniline
PubChem CID170487799
Molecular FormulaC11H13F3N2O
Molecular Weight246.23 g/mol
Exact Mass246.10
IUPAC Name5-(4-aminobut-1-enyl)-2-(trifluoromethoxy)aniline
SMILESNCCC=Cc1ccc(OC(F)(F)F)c(N)c1
InChIInChI=1S/C11H13F3N2O/c12-11(13,14)17-10-5-4-8(7-9(10)16)3-1-2-6-15/h1,3-5,7H,2,6,15-16H2
InChIKeySDYKDCBTAKWERM-UHFFFAOYSA-N
XLogP2.53
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-aminobut-1-enyl)-2-(trifluoromethoxy)aniline?
The IUPAC name of 5-(4-aminobut-1-enyl)-2-(trifluoromethoxy)aniline (CID 170487799) is 5-(4-aminobut-1-enyl)-2-(trifluoromethoxy)aniline.
What is the SMILES notation for 5-(4-aminobut-1-enyl)-2-(trifluoromethoxy)aniline?
The canonical SMILES for 5-(4-aminobut-1-enyl)-2-(trifluoromethoxy)aniline is NCCC=Cc1ccc(OC(F)(F)F)c(N)c1.
What is the InChIKey of 5-(4-aminobut-1-enyl)-2-(trifluoromethoxy)aniline?
The InChIKey is SDYKDCBTAKWERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O/c12-11(13,14)17-10-5-4-8(7-9(10)16)3-1-2-6-15/h1,3-5,7H,2,6,15-16H2.
What are the key properties of 5-(4-aminobut-1-enyl)-2-(trifluoromethoxy)aniline?
5-(4-aminobut-1-enyl)-2-(trifluoromethoxy)aniline has a molecular weight of 246.23 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminobut-1-enyl)-2-(trifluoromethoxy)aniline is sourced from PubChem (CID 170487799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).