(E)-3-(4-aminophenyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one

C16H12F3NO — CID 116605786

IUPAC(E)-3-(4-aminophenyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESNc1ccc(/C=C/C(=O)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C16H12F3NO/c17-16(18,19)14-4-2-1-3-13(14)15(21)10-7-11-5-8-12(20)9-6-11/h1-10H,20H2/b10-7+
InChIKeyBZIANIGUVQOLIL-JXMROGBWSA-N
MW291.27 g/mol
LogP4.18
Rot. Bonds3

About (E)-3-(4-aminophenyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-3-(4-aminophenyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 116605786) has the molecular formula C16H12F3NO and a molecular weight of 291.27 g/mol. Its IUPAC name is (E)-3-(4-aminophenyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-aminophenyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID116605786
Molecular FormulaC16H12F3NO
Molecular Weight291.27 g/mol
Exact Mass291.09
IUPAC Name(E)-3-(4-aminophenyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESNc1ccc(/C=C/C(=O)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C16H12F3NO/c17-16(18,19)14-4-2-1-3-13(14)15(21)10-7-11-5-8-12(20)9-6-11/h1-10H,20H2/b10-7+
InChIKeyBZIANIGUVQOLIL-JXMROGBWSA-N
XLogP4.18
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-hydroxy-3-[4-[(E)-3-oxo-3-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]prop-2-enamide
CID 11674929
(E)-3-(4-aminophenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 116605809
2-[4-[(E)-3-oxo-3-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]acetonitrile
CID 9027290
1-[2-methyl-3-(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one
CID 162367173
sodium (E)-3-oxo-3-[2-(trifluoromethyl)phenyl]prop-1-en-1-olate
CID 63709707
4-oxo-4-[2-(trifluoromethyl)phenyl]but-2-enal
CID 154247101
(E)-1-[2,4-bis(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one
CID 146008661
(E)-3-(3-nitrophenyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 8853878
(E)-1-(2-bromophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6241202
1-cyclopropyl-4-[2-(trifluoromethyl)phenyl]but-2-ene-1,4-dione
CID 150576396
(E)-1-(2-chlorophenyl)-3-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 155677993
1-(4-aminophenyl)-3-phenylprop-2-en-1-one;hydrochloride
CID 71348543

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-aminophenyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-aminophenyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 116605786) is (E)-3-(4-aminophenyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-aminophenyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-aminophenyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one is Nc1ccc(/C=C/C(=O)c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of (E)-3-(4-aminophenyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is BZIANIGUVQOLIL-JXMROGBWSA-N. The full InChI is InChI=1S/C16H12F3NO/c17-16(18,19)14-4-2-1-3-13(14)15(21)10-7-11-5-8-12(20)9-6-11/h1-10H,20H2/b10-7+.
What are the key properties of (E)-3-(4-aminophenyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-3-(4-aminophenyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 291.27 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-aminophenyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 116605786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).