3-(4-aminobut-1-enyl)-5-(trifluoromethyl)aniline

C11H13F3N2 — CID 170487535

IUPAC3-(4-aminobut-1-enyl)-5-(trifluoromethyl)aniline
SMILESNCCC=Cc1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C11H13F3N2/c12-11(13,14)9-5-8(3-1-2-4-15)6-10(16)7-9/h1,3,5-7H,2,4,15-16H2
InChIKeyNIFXGJJBZKKDSR-UHFFFAOYSA-N
MW230.23 g/mol
LogP2.65
Rot. Bonds3

About 3-(4-aminobut-1-enyl)-5-(trifluoromethyl)aniline

3-(4-aminobut-1-enyl)-5-(trifluoromethyl)aniline (PubChem CID 170487535) has the molecular formula C11H13F3N2 and a molecular weight of 230.23 g/mol. Its IUPAC name is 3-(4-aminobut-1-enyl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-(4-aminobut-1-enyl)-5-(trifluoromethyl)aniline
PubChem CID170487535
Molecular FormulaC11H13F3N2
Molecular Weight230.23 g/mol
Exact Mass230.10
IUPAC Name3-(4-aminobut-1-enyl)-5-(trifluoromethyl)aniline
SMILESNCCC=Cc1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C11H13F3N2/c12-11(13,14)9-5-8(3-1-2-4-15)6-10(16)7-9/h1,3,5-7H,2,4,15-16H2
InChIKeyNIFXGJJBZKKDSR-UHFFFAOYSA-N
XLogP2.65
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobut-1-enyl)-5-(trifluoromethyl)aniline?
The IUPAC name of 3-(4-aminobut-1-enyl)-5-(trifluoromethyl)aniline (CID 170487535) is 3-(4-aminobut-1-enyl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-(4-aminobut-1-enyl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-(4-aminobut-1-enyl)-5-(trifluoromethyl)aniline is NCCC=Cc1cc(N)cc(C(F)(F)F)c1.
What is the InChIKey of 3-(4-aminobut-1-enyl)-5-(trifluoromethyl)aniline?
The InChIKey is NIFXGJJBZKKDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2/c12-11(13,14)9-5-8(3-1-2-4-15)6-10(16)7-9/h1,3,5-7H,2,4,15-16H2.
What are the key properties of 3-(4-aminobut-1-enyl)-5-(trifluoromethyl)aniline?
3-(4-aminobut-1-enyl)-5-(trifluoromethyl)aniline has a molecular weight of 230.23 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobut-1-enyl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 170487535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).