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

C19H21F6N3O2 — CID 108837131

IUPAC(Z)-3-[3,5-bis(trifluoromethyl)anilino]-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
SMILESCCCCOCCCNC(=O)/C(C#N)=C\Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H21F6N3O2/c1-2-3-6-30-7-4-5-27-17(29)13(11-26)12-28-16-9-14(18(20,21)22)8-15(10-16)19(23,24)25/h8-10,12,28H,2-7H2,1H3,(H,27,29)/b13-12-
InChIKeyXYSPZRNGZOWYEI-SEYXRHQNSA-N
MW437.38 g/mol
LogP4.87
Rot. Bonds10

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

(Z)-3-[3,5-bis(trifluoromethyl)anilino]-N-(3-butoxypropyl)-2-cyanoprop-2-enamide (PubChem CID 108837131) has the molecular formula C19H21F6N3O2 and a molecular weight of 437.38 g/mol. Its IUPAC name is (Z)-3-[3,5-bis(trifluoromethyl)anilino]-N-(3-butoxypropyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3,5-bis(trifluoromethyl)anilino]-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
PubChem CID108837131
Molecular FormulaC19H21F6N3O2
Molecular Weight437.38 g/mol
Exact Mass437.15
IUPAC Name(Z)-3-[3,5-bis(trifluoromethyl)anilino]-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
SMILESCCCCOCCCNC(=O)/C(C#N)=C\Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H21F6N3O2/c1-2-3-6-30-7-4-5-27-17(29)13(11-26)12-28-16-9-14(18(20,21)22)8-15(10-16)19(23,24)25/h8-10,12,28H,2-7H2,1H3,(H,27,29)/b13-12-
InChIKeyXYSPZRNGZOWYEI-SEYXRHQNSA-N
XLogP4.87
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.38
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-bromoanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
CID 108836888
(Z)-N-(3-butoxypropyl)-2-cyano-3-(4-iodoanilino)prop-2-enamide
CID 108837167
methyl 3-[[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108837213
(Z)-N-(3-butoxypropyl)-2-cyano-3-(2-methylanilino)prop-2-enamide
CID 108836903
(Z)-N-(3-butoxypropyl)-2-cyano-3-(2-hydroxy-4-methylanilino)prop-2-enamide
CID 108837171
(Z)-3-(2-bromo-4-methylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
CID 108837190
(Z)-N-(3-butoxypropyl)-2-cyano-3-(2,4-dimethoxyanilino)prop-2-enamide
CID 108837064
(Z)-N-(3-butoxypropyl)-3-(5-chloro-2-hydroxyanilino)-2-cyanoprop-2-enamide
CID 108837029
(Z)-N-(3-butoxypropyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide
CID 108836902
dimethyl 2-[[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate
CID 108837069
(Z)-N-benzyl-3-[3,5-bis(trifluoromethyl)anilino]-2-cyanoprop-2-enamide
CID 108842312
(Z)-N-butyl-2-cyano-3-(4-fluoroanilino)prop-2-enamide
CID 108833646

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3,5-bis(trifluoromethyl)anilino]-N-(3-butoxypropyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-[3,5-bis(trifluoromethyl)anilino]-N-(3-butoxypropyl)-2-cyanoprop-2-enamide (CID 108837131) is (Z)-3-[3,5-bis(trifluoromethyl)anilino]-N-(3-butoxypropyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-[3,5-bis(trifluoromethyl)anilino]-N-(3-butoxypropyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-[3,5-bis(trifluoromethyl)anilino]-N-(3-butoxypropyl)-2-cyanoprop-2-enamide is CCCCOCCCNC(=O)/C(C#N)=C\Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (Z)-3-[3,5-bis(trifluoromethyl)anilino]-N-(3-butoxypropyl)-2-cyanoprop-2-enamide?
The InChIKey is XYSPZRNGZOWYEI-SEYXRHQNSA-N. The full InChI is InChI=1S/C19H21F6N3O2/c1-2-3-6-30-7-4-5-27-17(29)13(11-26)12-28-16-9-14(18(20,21)22)8-15(10-16)19(23,24)25/h8-10,12,28H,2-7H2,1H3,(H,27,29)/b13-12-.
What are the key properties of (Z)-3-[3,5-bis(trifluoromethyl)anilino]-N-(3-butoxypropyl)-2-cyanoprop-2-enamide?
(Z)-3-[3,5-bis(trifluoromethyl)anilino]-N-(3-butoxypropyl)-2-cyanoprop-2-enamide has a molecular weight of 437.38 g/mol, XLogP of 4.87, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3,5-bis(trifluoromethyl)anilino]-N-(3-butoxypropyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108837131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).