(Z)-N-benzyl-3-[3,5-bis(trifluoromethyl)anilino]-2-cyanoprop-2-enamide

C19H13F6N3O — CID 108842312

IUPAC(Z)-N-benzyl-3-[3,5-bis(trifluoromethyl)anilino]-2-cyanoprop-2-enamide
SMILESN#C/C(=C/Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)NCc1ccccc1
InChIInChI=1S/C19H13F6N3O/c20-18(21,22)14-6-15(19(23,24)25)8-16(7-14)27-11-13(9-26)17(29)28-10-12-4-2-1-3-5-12/h1-8,11,27H,10H2,(H,28,29)/b13-11-
InChIKeySWHUUFDVKAFMTL-QBFSEMIESA-N
MW413.32 g/mol
LogP4.86
Rot. Bonds5

About (Z)-N-benzyl-3-[3,5-bis(trifluoromethyl)anilino]-2-cyanoprop-2-enamide

(Z)-N-benzyl-3-[3,5-bis(trifluoromethyl)anilino]-2-cyanoprop-2-enamide (PubChem CID 108842312) has the molecular formula C19H13F6N3O and a molecular weight of 413.32 g/mol. Its IUPAC name is (Z)-N-benzyl-3-[3,5-bis(trifluoromethyl)anilino]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-benzyl-3-[3,5-bis(trifluoromethyl)anilino]-2-cyanoprop-2-enamide
PubChem CID108842312
Molecular FormulaC19H13F6N3O
Molecular Weight413.32 g/mol
Exact Mass413.10
IUPAC Name(Z)-N-benzyl-3-[3,5-bis(trifluoromethyl)anilino]-2-cyanoprop-2-enamide
SMILESN#C/C(=C/Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)NCc1ccccc1
InChIInChI=1S/C19H13F6N3O/c20-18(21,22)14-6-15(19(23,24)25)8-16(7-14)27-11-13(9-26)17(29)28-10-12-4-2-1-3-5-12/h1-8,11,27H,10H2,(H,28,29)/b13-11-
InChIKeySWHUUFDVKAFMTL-QBFSEMIESA-N
XLogP4.86
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 54.86
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)-N-benzyl-2-cyano-3-(4-hydroxyanilino)prop-2-enamide
CID 108842121
(Z)-N-benzyl-2-cyano-3-(3-hydroxyanilino)prop-2-enamide
CID 108842100
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide
CID 108839814
(Z)-3-(3-acetylanilino)-N-benzyl-2-cyanoprop-2-enamide
CID 108842189
(E)-N-benzyl-2-cyano-3-(3-methoxyanilino)prop-2-enamide
CID 7459691
(E)-3-(1,3-benzodioxol-5-ylamino)-N-benzyl-2-cyanoprop-2-enamide
CID 7459698
(Z)-N-benzyl-2-cyano-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide
CID 108842268
(Z)-N-benzyl-2-cyanobut-2-enamide;ethane
CID 156894406
(Z)-N-benzyl-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108842178
(Z)-N-benzyl-2-cyano-3-(2,6-dichloroanilino)prop-2-enamide
CID 108842349
1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 45112292
(Z)-3-[3,5-bis(trifluoromethyl)anilino]-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
CID 108837131

Frequently Asked Questions

What is the IUPAC name of (Z)-N-benzyl-3-[3,5-bis(trifluoromethyl)anilino]-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-N-benzyl-3-[3,5-bis(trifluoromethyl)anilino]-2-cyanoprop-2-enamide (CID 108842312) is (Z)-N-benzyl-3-[3,5-bis(trifluoromethyl)anilino]-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-N-benzyl-3-[3,5-bis(trifluoromethyl)anilino]-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-N-benzyl-3-[3,5-bis(trifluoromethyl)anilino]-2-cyanoprop-2-enamide is N#C/C(=C/Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)NCc1ccccc1.
What is the InChIKey of (Z)-N-benzyl-3-[3,5-bis(trifluoromethyl)anilino]-2-cyanoprop-2-enamide?
The InChIKey is SWHUUFDVKAFMTL-QBFSEMIESA-N. The full InChI is InChI=1S/C19H13F6N3O/c20-18(21,22)14-6-15(19(23,24)25)8-16(7-14)27-11-13(9-26)17(29)28-10-12-4-2-1-3-5-12/h1-8,11,27H,10H2,(H,28,29)/b13-11-.
What are the key properties of (Z)-N-benzyl-3-[3,5-bis(trifluoromethyl)anilino]-2-cyanoprop-2-enamide?
(Z)-N-benzyl-3-[3,5-bis(trifluoromethyl)anilino]-2-cyanoprop-2-enamide has a molecular weight of 413.32 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-benzyl-3-[3,5-bis(trifluoromethyl)anilino]-2-cyanoprop-2-enamide is sourced from PubChem (CID 108842312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).