(Z)-2-(tert-butyliminomethyl)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoic acid

C14H14F3NO3 — CID 135618129

IUPAC(Z)-2-(tert-butyliminomethyl)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoic acid
SMILESCC(C)(C)/N=C/C(C(=O)O)=C(/O)c1cc(F)c(F)cc1F
InChIInChI=1S/C14H14F3NO3/c1-14(2,3)18-6-8(13(20)21)12(19)7-4-10(16)11(17)5-9(7)15/h4-6,19H,1-3H3,(H,20,21)/b12-8-,18-6+
InChIKeyJTOOZVLZNWLHGC-KDDZAYJOSA-N
MW301.26 g/mol
LogP3.33
Rot. Bonds3

About (Z)-2-(tert-butyliminomethyl)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoic acid

(Z)-2-(tert-butyliminomethyl)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoic acid (PubChem CID 135618129) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is (Z)-2-(tert-butyliminomethyl)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(tert-butyliminomethyl)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoic acid
PubChem CID135618129
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Name(Z)-2-(tert-butyliminomethyl)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoic acid
SMILESCC(C)(C)/N=C/C(C(=O)O)=C(/O)c1cc(F)c(F)cc1F
InChIInChI=1S/C14H14F3NO3/c1-14(2,3)18-6-8(13(20)21)12(19)7-4-10(16)11(17)5-9(7)15/h4-6,19H,1-3H3,(H,20,21)/b12-8-,18-6+
InChIKeyJTOOZVLZNWLHGC-KDDZAYJOSA-N
XLogP3.33
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-tert-butylimino-2-methyl-1-(2,4,5-trifluorophenyl)propan-1-one
CID 57163483
ethyl 2-(ethyliminomethyl)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 160777120
methyl 3-hydroxy-2-methanimidoyl-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 148550290
ethyl (Z)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135543663
ethyl (E)-3-hydroxy-2-[(4-methylphenyl)iminomethyl]-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135482346
2-imino-2-(2,4,5-trifluorophenyl)acetic acid
CID 175792577
ethyl (Z)-2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135467774
ethyl (E)-2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135499059
ethyl 2-amino-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 154171081
methyl (Z)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 164845102
methyl 3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 167667033
2-ethyl-2-(2,4,5-trifluorobenzoyl)butanoic acid
CID 54206049

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(tert-butyliminomethyl)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoic acid?
The IUPAC name of (Z)-2-(tert-butyliminomethyl)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoic acid (CID 135618129) is (Z)-2-(tert-butyliminomethyl)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-(tert-butyliminomethyl)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-(tert-butyliminomethyl)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoic acid is CC(C)(C)/N=C/C(C(=O)O)=C(/O)c1cc(F)c(F)cc1F.
What is the InChIKey of (Z)-2-(tert-butyliminomethyl)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoic acid?
The InChIKey is JTOOZVLZNWLHGC-KDDZAYJOSA-N. The full InChI is InChI=1S/C14H14F3NO3/c1-14(2,3)18-6-8(13(20)21)12(19)7-4-10(16)11(17)5-9(7)15/h4-6,19H,1-3H3,(H,20,21)/b12-8-,18-6+.
What are the key properties of (Z)-2-(tert-butyliminomethyl)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoic acid?
(Z)-2-(tert-butyliminomethyl)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoic acid has a molecular weight of 301.26 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(tert-butyliminomethyl)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 135618129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).