(Z)-2-cyano-N-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-3-hydroxybut-2-enamide

C14H10F6N2O3 — CID 150075770

IUPAC(Z)-2-cyano-N-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-3-hydroxybut-2-enamide
SMILESC/C(O)=C(\C#N)C(=O)Nc1ccc(OC(F)(F)C(F)C(F)(F)F)cc1
InChIInChI=1S/C14H10F6N2O3/c1-7(23)10(6-21)11(24)22-8-2-4-9(5-3-8)25-14(19,20)12(15)13(16,17)18/h2-5,12,23H,1H3,(H,22,24)/b10-7-
InChIKeyDQFOYZYRQBWOJM-YFHOEESVSA-N
MW368.23 g/mol
LogP3.85
Rot. Bonds5

About (Z)-2-cyano-N-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-3-hydroxybut-2-enamide

(Z)-2-cyano-N-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-3-hydroxybut-2-enamide (PubChem CID 150075770) has the molecular formula C14H10F6N2O3 and a molecular weight of 368.23 g/mol. Its IUPAC name is (Z)-2-cyano-N-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-3-hydroxybut-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-3-hydroxybut-2-enamide
PubChem CID150075770
Molecular FormulaC14H10F6N2O3
Molecular Weight368.23 g/mol
Exact Mass368.06
IUPAC Name(Z)-2-cyano-N-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-3-hydroxybut-2-enamide
SMILESC/C(O)=C(\C#N)C(=O)Nc1ccc(OC(F)(F)C(F)C(F)(F)F)cc1
InChIInChI=1S/C14H10F6N2O3/c1-7(23)10(6-21)11(24)22-8-2-4-9(5-3-8)25-14(19,20)12(15)13(16,17)18/h2-5,12,23H,1H3,(H,22,24)/b10-7-
InChIKeyDQFOYZYRQBWOJM-YFHOEESVSA-N
XLogP3.85
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.23
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide
CID 54684141
(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide;ethane
CID 143933354
N-(4-tert-butylphenyl)-2-cyano-3-hydroxybut-2-enamide
CID 67933363
(Z)-2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethoxy)phenyl]but-2-enamide
CID 59879565
(Z)-2-cyano-N-[4-(1-cycloprop-2-en-1-yl-1-fluoroethyl)phenyl]-3-hydroxybut-2-enamide
CID 163635628
4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzoic acid
CID 56628976
(Z)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 162357460
(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide;(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]hept-2-en-6-ynamide;methane
CID 157449407
2-cyano-N-(4-cyano-3-methylphenyl)-3-hydroxybut-2-enamide
CID 67673624
4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]-N-[4-(pyridine-4-carbonyl)phenyl]benzamide
CID 28946954
N-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]pyridine-3-carboxamide
CID 21203387
(E)-2-cyano-3-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-N-(3-methoxypropyl)prop-2-enamide
CID 78785035

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-3-hydroxybut-2-enamide?
The IUPAC name of (Z)-2-cyano-N-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-3-hydroxybut-2-enamide (CID 150075770) is (Z)-2-cyano-N-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-3-hydroxybut-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-3-hydroxybut-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-3-hydroxybut-2-enamide is C/C(O)=C(\C#N)C(=O)Nc1ccc(OC(F)(F)C(F)C(F)(F)F)cc1.
What is the InChIKey of (Z)-2-cyano-N-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-3-hydroxybut-2-enamide?
The InChIKey is DQFOYZYRQBWOJM-YFHOEESVSA-N. The full InChI is InChI=1S/C14H10F6N2O3/c1-7(23)10(6-21)11(24)22-8-2-4-9(5-3-8)25-14(19,20)12(15)13(16,17)18/h2-5,12,23H,1H3,(H,22,24)/b10-7-.
What are the key properties of (Z)-2-cyano-N-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-3-hydroxybut-2-enamide?
(Z)-2-cyano-N-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-3-hydroxybut-2-enamide has a molecular weight of 368.23 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-3-hydroxybut-2-enamide is sourced from PubChem (CID 150075770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).