(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide

C19H15BrF3N3O — CID 108823110

IUPAC(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C/NCCc1ccc(Br)cc1)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C19H15BrF3N3O/c20-15-7-5-13(6-8-15)9-10-25-12-14(11-24)18(27)26-17-4-2-1-3-16(17)19(21,22)23/h1-8,12,25H,9-10H2,(H,26,27)/b14-12-
InChIKeyDYSMSCIMOFHTDX-OWBHPGMISA-N
MW438.25 g/mol
LogP4.65
Rot. Bonds6

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

(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 108823110) has the molecular formula C19H15BrF3N3O and a molecular weight of 438.25 g/mol. Its IUPAC name is (Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID108823110
Molecular FormulaC19H15BrF3N3O
Molecular Weight438.25 g/mol
Exact Mass437.04
IUPAC Name(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C/NCCc1ccc(Br)cc1)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C19H15BrF3N3O/c20-15-7-5-13(6-8-15)9-10-25-12-14(11-24)18(27)26-17-4-2-1-3-16(17)19(21,22)23/h1-8,12,25H,9-10H2,(H,26,27)/b14-12-
InChIKeyDYSMSCIMOFHTDX-OWBHPGMISA-N
XLogP4.65
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.25
LogP ≤ 54.65
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)-2-cyano-3-(2-cyanoethylamino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823121
(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108822996
(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
CID 108843154
tert-butyl N-[2-[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]ethyl]carbamate
CID 108823129
(Z)-3-[2-(4-bromophenyl)ethylamino]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108823856
(Z)-3-(2-bromoanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823036
(Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823064
(Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823090
(Z)-3-[2-(4-bromophenyl)ethylamino]-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108850237
3-[[(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816398
(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855446
(Z)-3-[2-(4-bromophenyl)ethylamino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 108860623

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide (CID 108823110) is (Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide is N#C/C(=C/NCCc1ccc(Br)cc1)C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of (Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is DYSMSCIMOFHTDX-OWBHPGMISA-N. The full InChI is InChI=1S/C19H15BrF3N3O/c20-15-7-5-13(6-8-15)9-10-25-12-14(11-24)18(27)26-17-4-2-1-3-16(17)19(21,22)23/h1-8,12,25H,9-10H2,(H,26,27)/b14-12-.
What are the key properties of (Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 438.25 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 108823110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).