(Z)-3-bromo-4-(2,4-dichloroanilino)-1,1,1-trifluorobut-3-en-2-one

C10H5BrCl2F3NO — CID 2335486

IUPAC(Z)-3-bromo-4-(2,4-dichloroanilino)-1,1,1-trifluorobut-3-en-2-one
SMILESO=C(/C(Br)=C/Nc1ccc(Cl)cc1Cl)C(F)(F)F
InChIInChI=1S/C10H5BrCl2F3NO/c11-6(9(18)10(14,15)16)4-17-8-2-1-5(12)3-7(8)13/h1-4,17H/b6-4-
InChIKeyUDGKCFSEWVGYCU-XQRVVYSFSA-N
MW362.96 g/mol
LogP4.77
Rot. Bonds3

About (Z)-3-bromo-4-(2,4-dichloroanilino)-1,1,1-trifluorobut-3-en-2-one

(Z)-3-bromo-4-(2,4-dichloroanilino)-1,1,1-trifluorobut-3-en-2-one (PubChem CID 2335486) has the molecular formula C10H5BrCl2F3NO and a molecular weight of 362.96 g/mol. Its IUPAC name is (Z)-3-bromo-4-(2,4-dichloroanilino)-1,1,1-trifluorobut-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-bromo-4-(2,4-dichloroanilino)-1,1,1-trifluorobut-3-en-2-one
PubChem CID2335486
Molecular FormulaC10H5BrCl2F3NO
Molecular Weight362.96 g/mol
Exact Mass360.89
IUPAC Name(Z)-3-bromo-4-(2,4-dichloroanilino)-1,1,1-trifluorobut-3-en-2-one
SMILESO=C(/C(Br)=C/Nc1ccc(Cl)cc1Cl)C(F)(F)F
InChIInChI=1S/C10H5BrCl2F3NO/c11-6(9(18)10(14,15)16)4-17-8-2-1-5(12)3-7(8)13/h1-4,17H/b6-4-
InChIKeyUDGKCFSEWVGYCU-XQRVVYSFSA-N
XLogP4.77
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.96
LogP ≤ 54.77
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

methyl (Z)-3-(2,4-dichloroanilino)prop-2-enoate
CID 134105159
4-[[(Z)-2-cyano-3-(2,4-dichloroanilino)prop-2-enoyl]amino]benzoic acid
CID 108823169
methyl 3-(4-chloro-2-fluoroanilino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate
CID 3850728
4-tert-butyl-N-(2,4-dichlorophenyl)benzamide
CID 773784
(E)-N-[2-chloro-4-(trifluoromethyl)phenyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17111307
1-(2,4-dichlorophenyl)-3-hydroxyurea
CID 4295489
N-(2-amino-4-chlorophenyl)-2,2,2-trifluoroacetamide
CID 14399786
2,2-dichloro-N-(2,4-dichlorophenyl)propanamide
CID 521736
2-N,5-N-bis(2,4-dichlorophenyl)thiophene-2,5-dicarboxamide
CID 2329395
2,4-dichloro-N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethenyl]aniline
CID 1486861
(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide
CID 108828832
ethyl (2Z)-2-[(2,4-dichlorophenyl)hydrazinylidene]-3,3,3-trifluoropropanoate
CID 134106161

Frequently Asked Questions

What is the IUPAC name of (Z)-3-bromo-4-(2,4-dichloroanilino)-1,1,1-trifluorobut-3-en-2-one?
The IUPAC name of (Z)-3-bromo-4-(2,4-dichloroanilino)-1,1,1-trifluorobut-3-en-2-one (CID 2335486) is (Z)-3-bromo-4-(2,4-dichloroanilino)-1,1,1-trifluorobut-3-en-2-one.
What is the SMILES notation for (Z)-3-bromo-4-(2,4-dichloroanilino)-1,1,1-trifluorobut-3-en-2-one?
The canonical SMILES for (Z)-3-bromo-4-(2,4-dichloroanilino)-1,1,1-trifluorobut-3-en-2-one is O=C(/C(Br)=C/Nc1ccc(Cl)cc1Cl)C(F)(F)F.
What is the InChIKey of (Z)-3-bromo-4-(2,4-dichloroanilino)-1,1,1-trifluorobut-3-en-2-one?
The InChIKey is UDGKCFSEWVGYCU-XQRVVYSFSA-N. The full InChI is InChI=1S/C10H5BrCl2F3NO/c11-6(9(18)10(14,15)16)4-17-8-2-1-5(12)3-7(8)13/h1-4,17H/b6-4-.
What are the key properties of (Z)-3-bromo-4-(2,4-dichloroanilino)-1,1,1-trifluorobut-3-en-2-one?
(Z)-3-bromo-4-(2,4-dichloroanilino)-1,1,1-trifluorobut-3-en-2-one has a molecular weight of 362.96 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-bromo-4-(2,4-dichloroanilino)-1,1,1-trifluorobut-3-en-2-one is sourced from PubChem (CID 2335486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).