(Z)-3-[2-(3-bromophenyl)ethylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide

C19H14BrClF3N3O — CID 108859174

IUPAC(Z)-3-[2-(3-bromophenyl)ethylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C/NCCc1cccc(Br)c1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H14BrClF3N3O/c20-14-3-1-2-12(8-14)6-7-26-11-13(10-25)18(28)27-15-4-5-17(21)16(9-15)19(22,23)24/h1-5,8-9,11,26H,6-7H2,(H,27,28)/b13-11-
InChIKeyKNDRTZKDUZVOOH-QBFSEMIESA-N
MW472.69 g/mol
LogP5.30
Rot. Bonds6

About (Z)-3-[2-(3-bromophenyl)ethylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide

(Z)-3-[2-(3-bromophenyl)ethylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide (PubChem CID 108859174) has the molecular formula C19H14BrClF3N3O and a molecular weight of 472.69 g/mol. Its IUPAC name is (Z)-3-[2-(3-bromophenyl)ethylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[2-(3-bromophenyl)ethylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
PubChem CID108859174
Molecular FormulaC19H14BrClF3N3O
Molecular Weight472.69 g/mol
Exact Mass471.00
IUPAC Name(Z)-3-[2-(3-bromophenyl)ethylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C/NCCc1cccc(Br)c1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H14BrClF3N3O/c20-14-3-1-2-12(8-14)6-7-26-11-13(10-25)18(28)27-15-4-5-17(21)16(9-15)19(22,23)24/h1-5,8-9,11,26H,6-7H2,(H,27,28)/b13-11-
InChIKeyKNDRTZKDUZVOOH-QBFSEMIESA-N
XLogP5.30
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.69
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[2-(4-chlorophenyl)ethylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 108859176
(Z)-3-[2-(2-chlorophenyl)ethylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 108859168
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(2-cyanoethylamino)prop-2-enamide
CID 108859188
(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 108817513
(Z)-3-(3-chloroanilino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 108858948
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(2,6-dichloroanilino)prop-2-enamide
CID 108859115
(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 108815289
3-[[(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819751
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(3,4-dichloroanilino)prop-2-enamide
CID 108858844
(Z)-3-[2-(4-bromophenyl)ethylamino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 108860623
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(4-hydroxyanilino)prop-2-enamide
CID 108858859
ethyl 3-[[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]amino]propanoate
CID 108859150

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-(3-bromophenyl)ethylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-[2-(3-bromophenyl)ethylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide (CID 108859174) is (Z)-3-[2-(3-bromophenyl)ethylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-[2-(3-bromophenyl)ethylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-[2-(3-bromophenyl)ethylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide is N#C/C(=C/NCCc1cccc(Br)c1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of (Z)-3-[2-(3-bromophenyl)ethylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide?
The InChIKey is KNDRTZKDUZVOOH-QBFSEMIESA-N. The full InChI is InChI=1S/C19H14BrClF3N3O/c20-14-3-1-2-12(8-14)6-7-26-11-13(10-25)18(28)27-15-4-5-17(21)16(9-15)19(22,23)24/h1-5,8-9,11,26H,6-7H2,(H,27,28)/b13-11-.
What are the key properties of (Z)-3-[2-(3-bromophenyl)ethylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide?
(Z)-3-[2-(3-bromophenyl)ethylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide has a molecular weight of 472.69 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-(3-bromophenyl)ethylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 108859174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).