1-(4-aminophenyl)-3-[4-(1,2,2-trifluoroethenoxy)phenyl]prop-2-en-1-one

C17H12F3NO2 — CID 57066483

IUPAC1-(4-aminophenyl)-3-[4-(1,2,2-trifluoroethenoxy)phenyl]prop-2-en-1-one
SMILESNc1ccc(C(=O)C=Cc2ccc(OC(F)=C(F)F)cc2)cc1
InChIInChI=1S/C17H12F3NO2/c18-16(19)17(20)23-14-8-1-11(2-9-14)3-10-15(22)12-4-6-13(21)7-5-12/h1-10H,21H2
InChIKeyNDMHABQGNKXTPM-UHFFFAOYSA-N
MW319.28 g/mol
LogP4.58
Rot. Bonds5

About 1-(4-aminophenyl)-3-[4-(1,2,2-trifluoroethenoxy)phenyl]prop-2-en-1-one

1-(4-aminophenyl)-3-[4-(1,2,2-trifluoroethenoxy)phenyl]prop-2-en-1-one (PubChem CID 57066483) has the molecular formula C17H12F3NO2 and a molecular weight of 319.28 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-[4-(1,2,2-trifluoroethenoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-aminophenyl)-3-[4-(1,2,2-trifluoroethenoxy)phenyl]prop-2-en-1-one
PubChem CID57066483
Molecular FormulaC17H12F3NO2
Molecular Weight319.28 g/mol
Exact Mass319.08
IUPAC Name1-(4-aminophenyl)-3-[4-(1,2,2-trifluoroethenoxy)phenyl]prop-2-en-1-one
SMILESNc1ccc(C(=O)C=Cc2ccc(OC(F)=C(F)F)cc2)cc1
InChIInChI=1S/C17H12F3NO2/c18-16(19)17(20)23-14-8-1-11(2-9-14)3-10-15(22)12-4-6-13(21)7-5-12/h1-10H,21H2
InChIKeyNDMHABQGNKXTPM-UHFFFAOYSA-N
XLogP4.58
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-acetylphenyl)-3-[4-(1,2,2-trifluoroethenoxy)phenyl]prop-2-en-1-one
CID 57234047
4-[3-oxo-5-[4-(1,2,2-trifluoroethenoxy)phenyl]penta-1,4-dienyl]benzoic acid
CID 54190482
(4-aminophenyl) (E)-3-[4-[4-[(E)-3-(4-aminophenoxy)-3-oxoprop-1-enyl]benzoyl]phenyl]prop-2-enoate
CID 90399468
3-[4-(4-aminobenzoyl)oxyphenyl]prop-2-enoic acid
CID 126495558
1-(4-methoxyphenyl)-5-[4-(1,2,2-trifluoroethenoxy)phenyl]penta-1,4-dien-3-one
CID 54520299
1-(4-aminophenyl)-3-phenylprop-2-en-1-one;hydrochloride
CID 71348543
1-(4-aminophenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 53405756
(E)-1-(4-aminophenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one
CID 18795152
1-(4-aminophenyl)-3-(4-octoxyphenyl)prop-2-en-1-one
CID 54348512
[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CID 5088278
4-(1,2,2-trifluoroethenoxy)benzaldehyde
CID 22227324
4-[3-(4-methoxyphenyl)prop-2-enoyl]benzaldehyde
CID 150176729

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3-[4-(1,2,2-trifluoroethenoxy)phenyl]prop-2-en-1-one?
The IUPAC name of 1-(4-aminophenyl)-3-[4-(1,2,2-trifluoroethenoxy)phenyl]prop-2-en-1-one (CID 57066483) is 1-(4-aminophenyl)-3-[4-(1,2,2-trifluoroethenoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-(4-aminophenyl)-3-[4-(1,2,2-trifluoroethenoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-(4-aminophenyl)-3-[4-(1,2,2-trifluoroethenoxy)phenyl]prop-2-en-1-one is Nc1ccc(C(=O)C=Cc2ccc(OC(F)=C(F)F)cc2)cc1.
What is the InChIKey of 1-(4-aminophenyl)-3-[4-(1,2,2-trifluoroethenoxy)phenyl]prop-2-en-1-one?
The InChIKey is NDMHABQGNKXTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO2/c18-16(19)17(20)23-14-8-1-11(2-9-14)3-10-15(22)12-4-6-13(21)7-5-12/h1-10H,21H2.
What are the key properties of 1-(4-aminophenyl)-3-[4-(1,2,2-trifluoroethenoxy)phenyl]prop-2-en-1-one?
1-(4-aminophenyl)-3-[4-(1,2,2-trifluoroethenoxy)phenyl]prop-2-en-1-one has a molecular weight of 319.28 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-3-[4-(1,2,2-trifluoroethenoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 57066483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).