2-[(E)-2,3,3-trifluoroprop-1-enyl]aniline

C9H8F3N — CID 171548656

IUPAC2-[(E)-2,3,3-trifluoroprop-1-enyl]aniline
SMILESNc1ccccc1/C=C(/F)C(F)F
InChIInChI=1S/C9H8F3N/c10-7(9(11)12)5-6-3-1-2-4-8(6)13/h1-5,9H,13H2/b7-5+
InChIKeyBTKQWSDCMLQSPL-FNORWQNLSA-N
MW187.16 g/mol
LogP2.84
Rot. Bonds2

About 2-[(E)-2,3,3-trifluoroprop-1-enyl]aniline

2-[(E)-2,3,3-trifluoroprop-1-enyl]aniline (PubChem CID 171548656) has the molecular formula C9H8F3N and a molecular weight of 187.16 g/mol. Its IUPAC name is 2-[(E)-2,3,3-trifluoroprop-1-enyl]aniline.

Molecular Properties

Compound Name2-[(E)-2,3,3-trifluoroprop-1-enyl]aniline
PubChem CID171548656
Molecular FormulaC9H8F3N
Molecular Weight187.16 g/mol
Exact Mass187.06
IUPAC Name2-[(E)-2,3,3-trifluoroprop-1-enyl]aniline
SMILESNc1ccccc1/C=C(/F)C(F)F
InChIInChI=1S/C9H8F3N/c10-7(9(11)12)5-6-3-1-2-4-8(6)13/h1-5,9H,13H2/b7-5+
InChIKeyBTKQWSDCMLQSPL-FNORWQNLSA-N
XLogP2.84
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.16
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-diphenylethenyl)aniline
CID 18963673
2-[(Z)-2-methoxy-2-phenylethenyl]aniline
CID 70402722
(2-aminophenyl)methylidenetungsten
CID 20722813
2-[(E)-3-(4-fluorophenyl)-2-methylprop-1-enyl]aniline
CID 167290993
(Z)-3-(2-aminophenyl)-2-(4-fluorophenyl)prop-2-enoic acid
CID 5376034
1-(2-fluoro-3-methylbut-1-enyl)-2-methylbenzene
CID 123708062
2-[(E)-2-(2-aminophenyl)ethenyl]aniline;bis(dihydroxy(oxo)phosphanium)
CID 88516542
(Z)-3-(2-aminophenyl)-2-[3-[(Z)-2-(2-aminophenyl)-1-carboxyethenyl]phenyl]prop-2-enoic acid
CID 95564600
(2-aminophenyl)methylidene-hydroxy-propan-2-ylazanium
CID 54426508
2-[(2-aminophenyl)methylideneamino]propanoic acid
CID 170755961
2-(cyclohexylidenemethyl)aniline
CID 19754672
ethane;2-[(E)-prop-1-enyl]aniline
CID 90823299

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2,3,3-trifluoroprop-1-enyl]aniline?
The IUPAC name of 2-[(E)-2,3,3-trifluoroprop-1-enyl]aniline (CID 171548656) is 2-[(E)-2,3,3-trifluoroprop-1-enyl]aniline.
What is the SMILES notation for 2-[(E)-2,3,3-trifluoroprop-1-enyl]aniline?
The canonical SMILES for 2-[(E)-2,3,3-trifluoroprop-1-enyl]aniline is Nc1ccccc1/C=C(/F)C(F)F.
What is the InChIKey of 2-[(E)-2,3,3-trifluoroprop-1-enyl]aniline?
The InChIKey is BTKQWSDCMLQSPL-FNORWQNLSA-N. The full InChI is InChI=1S/C9H8F3N/c10-7(9(11)12)5-6-3-1-2-4-8(6)13/h1-5,9H,13H2/b7-5+.
What are the key properties of 2-[(E)-2,3,3-trifluoroprop-1-enyl]aniline?
2-[(E)-2,3,3-trifluoroprop-1-enyl]aniline has a molecular weight of 187.16 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2,3,3-trifluoroprop-1-enyl]aniline is sourced from PubChem (CID 171548656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).