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

C16H12F3NO — CID 57365100

IUPAC1-(3-aminophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESNc1cccc(C(=O)C=Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C16H12F3NO/c17-16(18,19)13-7-4-11(5-8-13)6-9-15(21)12-2-1-3-14(20)10-12/h1-10H,20H2
InChIKeyXUPSCJGHYOBPDY-UHFFFAOYSA-N
MW291.27 g/mol
LogP4.18
Rot. Bonds3

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

1-(3-aminophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 57365100) has the molecular formula C16H12F3NO and a molecular weight of 291.27 g/mol. Its IUPAC name is 1-(3-aminophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-aminophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID57365100
Molecular FormulaC16H12F3NO
Molecular Weight291.27 g/mol
Exact Mass291.09
IUPAC Name1-(3-aminophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESNc1cccc(C(=O)C=Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C16H12F3NO/c17-16(18,19)13-7-4-11(5-8-13)6-9-15(21)12-2-1-3-14(20)10-12/h1-10H,20H2
InChIKeyXUPSCJGHYOBPDY-UHFFFAOYSA-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

3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]benzonitrile
CID 52643746
(E)-3-[3-[(E)-3-(3-aminophenyl)-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 88915064
3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 75849829
4-[3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]benzonitrile
CID 5145404
(E)-1-(3-aminophenyl)-3-(3-chlorophenyl)prop-2-en-1-one
CID 155817920
3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 3322189
1-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 2781337
(E)-1-(3-aminophenyl)-3-(2-chlorophenyl)prop-2-en-1-one
CID 155817922
3-[4-[(E)-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]propanoic acid
CID 52614208
(E)-1-(3-aminophenyl)-3-(4-pentadecylsulfanylphenyl)prop-2-en-1-one
CID 70379750
(E)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6254493
(E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enamide
CID 117061556

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of 1-(3-aminophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 57365100) is 1-(3-aminophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-(3-aminophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-(3-aminophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is Nc1cccc(C(=O)C=Cc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 1-(3-aminophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is XUPSCJGHYOBPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO/c17-16(18,19)13-7-4-11(5-8-13)6-9-15(21)12-2-1-3-14(20)10-12/h1-10H,20H2.
What are the key properties of 1-(3-aminophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
1-(3-aminophenyl)-3-[4-(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 1-(3-aminophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 57365100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).