(Z)-1-(4-bromophenyl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one

C16H11BrF3NO — CID 18530697

IUPAC(Z)-1-(4-bromophenyl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one
SMILESO=C(/C=C\Nc1ccc(C(F)(F)F)cc1)c1ccc(Br)cc1
InChIInChI=1S/C16H11BrF3NO/c17-13-5-1-11(2-6-13)15(22)9-10-21-14-7-3-12(4-8-14)16(18,19)20/h1-10,21H/b10-9-
InChIKeyFWNZONNUYRDUCB-KTKRTIGZSA-N
MW370.17 g/mol
LogP5.28
Rot. Bonds4

About (Z)-1-(4-bromophenyl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one

(Z)-1-(4-bromophenyl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one (PubChem CID 18530697) has the molecular formula C16H11BrF3NO and a molecular weight of 370.17 g/mol. Its IUPAC name is (Z)-1-(4-bromophenyl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(4-bromophenyl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one
PubChem CID18530697
Molecular FormulaC16H11BrF3NO
Molecular Weight370.17 g/mol
Exact Mass369.00
IUPAC Name(Z)-1-(4-bromophenyl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one
SMILESO=C(/C=C\Nc1ccc(C(F)(F)F)cc1)c1ccc(Br)cc1
InChIInChI=1S/C16H11BrF3NO/c17-13-5-1-11(2-6-13)15(22)9-10-21-14-7-3-12(4-8-14)16(18,19)20/h1-10,21H/b10-9-
InChIKeyFWNZONNUYRDUCB-KTKRTIGZSA-N
XLogP5.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.17
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one
CID 46858524
(E)-3-(4-bromoanilino)-1-phenylprop-2-en-1-one
CID 2244710
1-(4-bromophenyl)-3-(3,4-difluoroanilino)prop-2-en-1-one
CID 887227
(E)-1-(4-bromophenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one
CID 51042955
1-(3-methylphenyl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one
CID 4224087
(E)-1-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one
CID 51045627
ethyl 4-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 2189654
(E)-1-(4-tert-butylphenyl)-3-(4-methylanilino)prop-2-en-1-one
CID 139030212
(E)-3-anilino-1-(4-tert-butylphenyl)prop-2-en-1-one
CID 139030211
(E)-3-(4-methylanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 2267437
(E)-1-(4-methylphenyl)-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one
CID 2267875
(E)-1-(4-tert-butylphenyl)-3-(4-nitroanilino)prop-2-en-1-one
CID 139030214

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-bromophenyl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one?
The IUPAC name of (Z)-1-(4-bromophenyl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one (CID 18530697) is (Z)-1-(4-bromophenyl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one.
What is the SMILES notation for (Z)-1-(4-bromophenyl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one?
The canonical SMILES for (Z)-1-(4-bromophenyl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one is O=C(/C=C\Nc1ccc(C(F)(F)F)cc1)c1ccc(Br)cc1.
What is the InChIKey of (Z)-1-(4-bromophenyl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one?
The InChIKey is FWNZONNUYRDUCB-KTKRTIGZSA-N. The full InChI is InChI=1S/C16H11BrF3NO/c17-13-5-1-11(2-6-13)15(22)9-10-21-14-7-3-12(4-8-14)16(18,19)20/h1-10,21H/b10-9-.
What are the key properties of (Z)-1-(4-bromophenyl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one?
(Z)-1-(4-bromophenyl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one has a molecular weight of 370.17 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-bromophenyl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one is sourced from PubChem (CID 18530697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).