(Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide

C18H13BrF3N3O — CID 108823064

IUPAC(Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCc1cc(Br)ccc1N/C=C(/C#N)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H13BrF3N3O/c1-11-8-13(19)6-7-15(11)24-10-12(9-23)17(26)25-16-5-3-2-4-14(16)18(20,21)22/h2-8,10,24H,1H3,(H,25,26)/b12-10-
InChIKeyDEQKSRRXQPQVOJ-BENRWUELSA-N
MW424.22 g/mol
LogP5.23
Rot. Bonds4

About (Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide

(Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 108823064) has the molecular formula C18H13BrF3N3O and a molecular weight of 424.22 g/mol. Its IUPAC name is (Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID108823064
Molecular FormulaC18H13BrF3N3O
Molecular Weight424.22 g/mol
Exact Mass423.02
IUPAC Name(Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCc1cc(Br)ccc1N/C=C(/C#N)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H13BrF3N3O/c1-11-8-13(19)6-7-15(11)24-10-12(9-23)17(26)25-16-5-3-2-4-14(16)18(20,21)22/h2-8,10,24H,1H3,(H,25,26)/b12-10-
InChIKeyDEQKSRRXQPQVOJ-BENRWUELSA-N
XLogP5.23
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.22
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-bromoanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823036
(Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108822853
(Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858758
(Z)-N-benzyl-3-(4-bromo-2-methylanilino)-2-cyanoprop-2-enamide
CID 108842364
(Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850937
2-[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]benzamide
CID 108822992
(Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823090
(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823110
(Z)-2-cyano-3-(4-iodoanilino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823040
4-[[(Z)-3-(4-bromo-2-methylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819335
3-[[(Z)-3-(4-bromo-2-methylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108817843
(Z)-3-(2-bromoanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860220

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide (CID 108823064) is (Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide is Cc1cc(Br)ccc1N/C=C(/C#N)C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of (Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is DEQKSRRXQPQVOJ-BENRWUELSA-N. The full InChI is InChI=1S/C18H13BrF3N3O/c1-11-8-13(19)6-7-15(11)24-10-12(9-23)17(26)25-16-5-3-2-4-14(16)18(20,21)22/h2-8,10,24H,1H3,(H,25,26)/b12-10-.
What are the key properties of (Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
(Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 424.22 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 108823064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).